REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i7u_1_D DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.789 174.900 -0.185 0.000 0.946 1 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 2 S N -0.221 115.332 115.700 -0.244 0.000 2.614 2 S HA 0.729 5.199 4.470 0.000 0.000 0.265 2 S C -0.439 173.839 174.600 -0.537 0.000 1.303 2 S CA -0.404 57.664 58.200 -0.220 0.000 1.000 2 S CB 0.658 63.792 63.200 -0.111 0.000 0.935 2 S HN 0.566 nan 8.310 nan 0.000 0.551 3 H N -0.349 118.711 119.070 -0.017 0.000 2.990 3 H HA 0.648 5.204 4.556 -0.000 0.000 0.343 3 H C -0.770 174.538 175.328 -0.033 0.000 1.270 3 H CA -0.645 55.372 56.048 -0.051 0.000 1.118 3 H CB 1.817 31.485 29.762 -0.156 0.000 1.861 3 H HN 0.730 nan 8.280 nan 0.000 0.544 4 S N 0.617 116.397 115.700 0.134 0.000 2.570 4 S HA 0.589 5.059 4.470 0.000 0.000 0.270 4 S C -0.962 173.718 174.600 0.132 0.000 1.149 4 S CA -0.966 57.298 58.200 0.108 0.000 0.837 4 S CB 2.710 65.955 63.200 0.074 0.000 1.124 4 S HN 0.602 nan 8.310 nan 0.000 0.465 5 M N 1.991 121.681 119.600 0.151 0.000 2.327 5 M HA 0.642 5.122 4.480 0.000 0.000 0.298 5 M C -1.659 174.719 176.300 0.131 0.000 1.065 5 M CA -0.331 55.077 55.300 0.181 0.000 0.916 5 M CB 1.666 34.412 32.600 0.244 0.000 1.630 5 M HN 0.908 nan 8.290 nan 0.000 0.442 6 R N 3.414 123.928 120.500 0.023 0.000 2.651 6 R HA 0.484 4.824 4.340 0.000 0.000 0.278 6 R C -2.108 173.901 176.300 -0.484 0.000 1.010 6 R CA -0.794 55.184 56.100 -0.203 0.000 0.896 6 R CB 2.030 32.147 30.300 -0.306 0.000 1.211 6 R HN 0.614 nan 8.270 nan 0.000 0.456 7 Y N 1.375 121.338 120.300 -0.560 0.000 2.364 7 Y HA 0.473 5.023 4.550 0.000 0.000 0.340 7 Y C -0.571 174.605 175.900 -1.207 0.000 0.975 7 Y CA -0.657 56.980 58.100 -0.772 0.000 1.089 7 Y CB 1.478 39.434 38.460 -0.840 0.000 1.192 7 Y HN 0.397 nan 8.280 nan 0.000 0.454 8 F N 3.805 123.376 119.950 -0.632 0.000 2.467 8 F HA 0.586 5.113 4.527 -0.000 0.000 0.336 8 F C -1.097 174.266 175.800 -0.729 0.000 1.123 8 F CA -1.054 56.638 58.000 -0.514 0.000 0.964 8 F CB 0.996 39.853 39.000 -0.238 0.000 1.136 8 F HN 0.200 nan 8.300 nan 0.000 0.447 9 F N 0.682 120.650 119.950 0.030 0.000 2.507 9 F HA 0.656 5.183 4.527 0.000 0.000 0.325 9 F C -0.124 175.625 175.800 -0.086 0.000 1.116 9 F CA -0.904 57.047 58.000 -0.082 0.000 0.930 9 F CB 2.333 41.371 39.000 0.062 0.000 1.146 9 F HN 0.218 nan 8.300 nan 0.000 0.447 10 T N 1.270 115.811 114.554 -0.020 0.000 2.879 10 T HA 0.454 4.804 4.350 0.000 0.000 0.290 10 T C -0.923 173.828 174.700 0.085 0.000 0.993 10 T CA -0.787 61.333 62.100 0.034 0.000 0.975 10 T CB 1.648 70.512 68.868 -0.006 0.000 0.981 10 T HN 0.511 nan 8.240 nan 0.000 0.439 11 S N 2.417 118.250 115.700 0.221 0.000 2.519 11 S HA 0.731 5.202 4.470 0.000 0.000 0.309 11 S C -0.861 173.865 174.600 0.210 0.000 1.100 11 S CA -0.517 57.873 58.200 0.317 0.000 1.059 11 S CB 0.608 64.071 63.200 0.439 0.000 1.008 11 S HN 0.503 nan 8.310 nan 0.000 0.478 12 V N 4.749 124.767 119.914 0.174 0.000 2.483 12 V HA 0.502 4.622 4.120 0.000 0.000 0.297 12 V C 0.172 176.337 176.094 0.119 0.000 1.027 12 V CA -0.904 61.471 62.300 0.125 0.000 0.855 12 V CB 1.725 33.592 31.823 0.074 0.000 0.995 12 V HN 0.971 nan 8.190 nan 0.000 0.424 13 S N 4.703 120.478 115.700 0.124 0.000 2.592 13 S HA 0.655 5.125 4.470 0.000 0.000 0.271 13 S C 0.078 174.721 174.600 0.072 0.000 1.326 13 S CA -0.775 57.491 58.200 0.111 0.000 1.024 13 S CB 0.789 64.075 63.200 0.144 0.000 0.921 13 S HN 0.917 nan 8.310 nan 0.000 0.527 14 R N -0.514 120.023 120.500 0.061 0.000 2.754 14 R HA 0.352 4.692 4.340 0.000 0.000 0.255 14 R C -3.424 172.898 176.300 0.037 0.000 1.723 14 R CA -1.593 54.530 56.100 0.039 0.000 1.596 14 R CB -0.249 30.070 30.300 0.032 0.000 1.424 14 R HN 0.336 nan 8.270 nan 0.000 0.662 15 P HA -0.048 nan 4.420 nan 0.000 0.261 15 P C 0.929 178.245 177.300 0.027 0.000 1.165 15 P CA 1.936 65.059 63.100 0.039 0.000 0.759 15 P CB 0.631 32.358 31.700 0.045 0.000 0.772 16 G N 3.046 111.860 108.800 0.024 0.000 2.155 16 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 16 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 16 G C 0.531 175.441 174.900 0.016 0.000 0.983 16 G CA -0.027 45.084 45.100 0.018 0.000 0.676 16 G HN 0.604 nan 8.290 nan 0.000 0.528 17 R N -0.535 119.977 120.500 0.019 0.000 2.637 17 R HA 0.501 4.841 4.340 0.000 0.000 0.446 17 R C 1.044 177.357 176.300 0.021 0.000 1.024 17 R CA 0.332 56.442 56.100 0.017 0.000 1.080 17 R CB 0.673 30.982 30.300 0.015 0.000 1.421 17 R HN 1.520 nan 8.270 nan 0.000 0.593 18 G N 1.721 110.535 108.800 0.023 0.000 2.698 18 G HA2 -0.274 3.686 3.960 0.000 0.000 0.225 18 G HA3 -0.274 3.686 3.960 0.000 0.000 0.225 18 G C -0.498 174.423 174.900 0.035 0.000 1.345 18 G CA -0.479 44.636 45.100 0.026 0.000 0.871 18 G HN 0.393 nan 8.290 nan 0.000 0.540 19 E N 0.182 120.405 120.200 0.039 0.000 2.371 19 E HA 0.543 4.893 4.350 0.000 0.000 0.257 19 E C -2.408 174.233 176.600 0.069 0.000 1.134 19 E CA -1.390 55.040 56.400 0.051 0.000 0.919 19 E CB 0.507 30.236 29.700 0.048 0.000 1.025 19 E HN 0.316 nan 8.360 nan 0.000 0.438 20 P HA -0.032 nan 4.420 nan 0.000 0.267 20 P C -0.835 176.552 177.300 0.145 0.000 1.200 20 P CA 0.134 63.304 63.100 0.117 0.000 0.772 20 P CB 0.457 32.242 31.700 0.140 0.000 0.855 21 R N 2.437 123.022 120.500 0.141 0.000 2.357 21 R HA 0.482 4.822 4.340 0.000 0.000 0.296 21 R C -1.202 175.249 176.300 0.251 0.000 1.052 21 R CA -0.440 55.752 56.100 0.152 0.000 0.988 21 R CB 0.174 30.523 30.300 0.081 0.000 1.025 21 R HN 0.367 nan 8.270 nan 0.000 0.469 22 F N 6.160 126.182 119.950 0.119 0.000 2.493 22 F HA 0.503 5.030 4.527 0.000 0.000 0.329 22 F C -1.256 174.657 175.800 0.188 0.000 1.126 22 F CA -0.968 57.148 58.000 0.194 0.000 0.937 22 F CB 1.077 40.240 39.000 0.272 0.000 1.146 22 F HN 0.261 nan 8.300 nan 0.000 0.442 23 I N 5.551 125.836 120.570 -0.475 0.000 2.466 23 I HA 0.600 4.770 4.170 0.000 0.000 0.289 23 I C -0.596 175.221 176.117 -0.500 0.000 1.026 23 I CA -0.755 60.339 61.300 -0.344 0.000 1.078 23 I CB 1.200 39.097 38.000 -0.171 0.000 1.249 23 I HN 0.742 nan 8.210 nan 0.000 0.429 24 A N 6.685 129.372 122.820 -0.222 0.000 2.371 24 A HA 0.876 5.196 4.320 0.000 0.000 0.311 24 A C -0.704 176.834 177.584 -0.076 0.000 1.068 24 A CA -0.530 51.432 52.037 -0.125 0.000 0.744 24 A CB 1.893 21.028 19.000 0.224 0.000 1.239 24 A HN 0.612 nan 8.150 nan 0.000 0.435 25 V N -0.474 119.362 119.914 -0.131 0.000 2.925 25 V HA 0.994 5.114 4.120 0.000 0.000 0.311 25 V C 0.002 176.052 176.094 -0.072 0.000 1.104 25 V CA -0.128 62.122 62.300 -0.084 0.000 0.954 25 V CB 1.534 33.351 31.823 -0.010 0.000 1.022 25 V HN 1.522 nan 8.190 nan 0.000 0.427 26 G N 1.780 110.394 108.800 -0.311 0.000 2.513 26 G HA2 0.722 4.682 3.960 0.000 0.000 0.317 26 G HA3 0.722 4.682 3.960 0.000 0.000 0.317 26 G C -2.014 172.659 174.900 -0.378 0.000 1.277 26 G CA -0.655 44.097 45.100 -0.579 0.000 0.955 26 G HN 0.694 nan 8.290 nan 0.000 0.484 27 Y N 0.212 120.536 120.300 0.040 0.000 2.512 27 Y HA 0.565 5.115 4.550 -0.000 0.000 0.348 27 Y C -0.203 175.930 175.900 0.388 0.000 0.990 27 Y CA -0.814 57.488 58.100 0.337 0.000 1.033 27 Y CB 2.983 41.614 38.460 0.286 0.000 1.259 27 Y HN 0.375 nan 8.280 nan 0.000 0.461 28 V N 4.045 124.271 119.914 0.520 0.000 2.407 28 V HA 0.308 4.428 4.120 0.000 0.000 0.291 28 V C -0.361 175.933 176.094 0.333 0.000 1.018 28 V CA -0.758 61.712 62.300 0.284 0.000 0.842 28 V CB 0.875 32.746 31.823 0.079 0.000 0.996 28 V HN 0.981 nan 8.190 nan 0.000 0.426 29 D N 3.264 123.825 120.400 0.268 0.000 3.608 29 D HA -0.224 4.416 4.640 0.000 0.000 0.152 29 D C 0.468 176.946 176.300 0.295 0.000 0.971 29 D CA 1.714 55.856 54.000 0.237 0.000 1.072 29 D CB -0.251 40.716 40.800 0.278 0.000 0.507 29 D HN 0.699 nan 8.370 nan 0.000 0.520 30 D N 0.708 121.312 120.400 0.340 0.000 2.427 30 D HA 0.144 4.784 4.640 0.000 0.000 0.224 30 D C -0.273 176.447 176.300 0.701 0.000 1.157 30 D CA 0.417 54.674 54.000 0.429 0.000 0.828 30 D CB 0.159 41.097 40.800 0.230 0.000 0.974 30 D HN 0.040 nan 8.370 nan 0.000 0.498 31 T N 0.900 115.846 114.554 0.653 0.000 2.791 31 T HA 0.169 4.519 4.350 0.000 0.000 0.288 31 T C 0.020 174.906 174.700 0.309 0.000 0.999 31 T CA -0.553 61.842 62.100 0.491 0.000 0.952 31 T CB 2.539 71.677 68.868 0.450 0.000 0.938 31 T HN -0.033 nan 8.240 nan 0.000 0.444 32 Q N 2.245 121.981 119.800 -0.106 0.000 2.340 32 Q HA 0.334 4.674 4.340 0.000 0.000 0.249 32 Q C -0.176 175.731 176.000 -0.154 0.000 0.957 32 Q CA -0.152 55.266 55.803 -0.642 0.000 0.882 32 Q CB 0.385 28.625 28.738 -0.830 0.000 1.235 32 Q HN 0.821 nan 8.270 nan 0.000 0.439 33 F N 1.629 121.358 119.950 -0.368 0.000 2.876 33 F HA 0.316 4.843 4.527 0.000 0.000 0.344 33 F C -0.575 175.066 175.800 -0.266 0.000 1.029 33 F CA -0.370 57.380 58.000 -0.418 0.000 1.154 33 F CB 0.302 38.919 39.000 -0.638 0.000 1.040 33 F HN 0.197 nan 8.300 nan 0.000 0.576 34 V N 0.336 119.839 119.914 -0.684 0.000 3.188 34 V HA 0.872 4.992 4.120 0.000 0.000 0.305 34 V C -0.932 175.014 176.094 -0.246 0.000 1.232 34 V CA -1.139 60.949 62.300 -0.353 0.000 1.043 34 V CB 1.974 33.605 31.823 -0.321 0.000 1.068 34 V HN 0.627 nan 8.190 nan 0.000 0.439 35 R N 1.379 121.838 120.500 -0.069 0.000 2.692 35 R HA 0.848 5.188 4.340 0.000 0.000 0.269 35 R C -2.318 174.060 176.300 0.130 0.000 1.030 35 R CA -0.675 55.413 56.100 -0.020 0.000 0.882 35 R CB 2.028 32.283 30.300 -0.074 0.000 1.250 35 R HN 1.055 nan 8.270 nan 0.000 0.465 36 F N 1.318 121.258 119.950 -0.016 0.000 2.596 36 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 36 F C -1.907 173.916 175.800 0.038 0.000 1.116 36 F CA -0.655 57.372 58.000 0.044 0.000 0.957 36 F CB 2.449 41.527 39.000 0.129 0.000 1.250 36 F HN 0.727 nan 8.300 nan 0.000 0.444 37 D N 2.603 122.528 120.400 -0.790 0.000 2.620 37 D HA 0.213 4.853 4.640 0.000 0.000 0.252 37 D C 0.495 176.359 176.300 -0.727 0.000 1.207 37 D CA 0.018 53.708 54.000 -0.517 0.000 0.884 37 D CB 2.125 42.754 40.800 -0.284 0.000 1.262 37 D HN 0.517 nan 8.370 nan 0.000 0.552 38 S N 2.480 117.979 115.700 -0.336 0.000 2.469 38 S HA -0.146 4.324 4.470 0.000 0.000 0.238 38 S C 0.938 175.487 174.600 -0.086 0.000 0.998 38 S CA 0.819 58.954 58.200 -0.108 0.000 0.957 38 S CB 0.100 63.441 63.200 0.235 0.000 0.764 38 S HN 0.385 nan 8.310 nan 0.000 0.514 39 D N 1.884 122.224 120.400 -0.100 0.000 2.333 39 D HA 0.413 5.053 4.640 0.000 0.000 0.208 39 D C 0.962 177.209 176.300 -0.090 0.000 0.984 39 D CA 0.604 54.566 54.000 -0.064 0.000 0.873 39 D CB -0.054 40.721 40.800 -0.042 0.000 0.935 39 D HN 0.594 nan 8.370 nan 0.000 0.521 40 A N 0.358 123.087 122.820 -0.152 0.000 2.386 40 A HA 0.488 4.808 4.320 0.000 0.000 0.246 40 A C 1.521 179.047 177.584 -0.097 0.000 1.089 40 A CA 0.413 52.369 52.037 -0.134 0.000 0.790 40 A CB 0.507 19.398 19.000 -0.182 0.000 1.042 40 A HN 0.138 nan 8.150 nan 0.000 0.497 41 A N 0.562 123.341 122.820 -0.069 0.000 1.897 41 A HA 0.009 4.329 4.320 0.000 0.000 0.215 41 A C 2.439 180.006 177.584 -0.028 0.000 1.181 41 A CA 2.033 54.045 52.037 -0.041 0.000 0.620 41 A CB -1.194 17.785 19.000 -0.035 0.000 0.821 41 A HN 1.693 nan 8.150 nan 0.000 0.443 42 S N -1.583 114.095 115.700 -0.037 0.000 2.383 42 S HA -0.230 4.240 4.470 0.000 0.000 0.229 42 S C 0.936 175.557 174.600 0.036 0.000 1.030 42 S CA 1.438 59.631 58.200 -0.011 0.000 1.002 42 S CB -0.378 62.806 63.200 -0.026 0.000 0.829 42 S HN 0.546 nan 8.310 nan 0.000 0.467 43 Q N 0.238 120.062 119.800 0.041 0.000 2.487 43 Q HA -0.126 4.214 4.340 0.000 0.000 0.279 43 Q C -0.457 175.745 176.000 0.337 0.000 1.228 43 Q CA 1.014 56.928 55.803 0.186 0.000 0.873 43 Q CB -1.623 27.204 28.738 0.149 0.000 1.260 43 Q HN 0.779 nan 8.270 nan 0.000 0.471 44 R N -0.709 119.972 120.500 0.301 0.000 2.808 44 R HA 0.591 4.931 4.340 0.000 0.000 0.272 44 R C -0.100 176.429 176.300 0.382 0.000 0.995 44 R CA -1.214 55.063 56.100 0.294 0.000 0.917 44 R CB 1.008 31.392 30.300 0.140 0.000 1.217 44 R HN 0.090 nan 8.270 nan 0.000 0.471 45 M N 1.777 121.578 119.600 0.336 0.000 2.228 45 M HA 0.123 4.603 4.480 0.000 0.000 0.351 45 M C -0.825 175.634 176.300 0.266 0.000 1.233 45 M CA 1.018 56.526 55.300 0.347 0.000 1.129 45 M CB 0.513 33.283 32.600 0.285 0.000 1.604 45 M HN 0.402 nan 8.290 nan 0.000 0.457 46 E N 6.060 126.352 120.200 0.152 0.000 2.256 46 E HA 0.534 4.884 4.350 0.000 0.000 0.267 46 E C -2.606 173.951 176.600 -0.071 0.000 0.892 46 E CA -2.157 54.184 56.400 -0.099 0.000 0.775 46 E CB 1.414 31.045 29.700 -0.114 0.000 1.207 46 E HN 0.485 nan 8.360 nan 0.000 0.420 47 P HA 0.157 nan 4.420 nan 0.000 0.275 47 P C -0.291 176.931 177.300 -0.131 0.000 1.227 47 P CA -0.345 62.707 63.100 -0.079 0.000 0.781 47 P CB 1.015 32.595 31.700 -0.199 0.000 0.906 48 R N 0.929 121.343 120.500 -0.144 0.000 2.566 48 R HA 0.523 4.863 4.340 0.000 0.000 0.388 48 R C -0.107 176.074 176.300 -0.198 0.000 0.989 48 R CA -0.298 55.700 56.100 -0.170 0.000 1.164 48 R CB 0.801 30.991 30.300 -0.184 0.000 1.459 48 R HN 0.577 nan 8.270 nan 0.000 0.553 49 A N 0.649 123.300 122.820 -0.282 0.000 2.520 49 A HA 0.599 4.919 4.320 0.000 0.000 0.298 49 A C -2.355 174.985 177.584 -0.407 0.000 1.051 49 A CA -1.147 50.655 52.037 -0.392 0.000 0.690 49 A CB 1.979 20.543 19.000 -0.726 0.000 1.281 49 A HN -0.182 nan 8.150 nan 0.000 0.402 50 P HA -0.141 nan 4.420 nan 0.000 0.216 50 P C 1.410 178.689 177.300 -0.035 0.000 1.150 50 P CA 1.695 64.743 63.100 -0.087 0.000 0.837 50 P CB -0.044 31.665 31.700 0.015 0.000 0.786 51 W N -1.110 120.204 121.300 0.024 0.000 2.525 51 W HA 0.035 4.696 4.660 0.000 0.000 0.259 51 W C 1.170 177.709 176.519 0.034 0.000 1.253 51 W CA 0.129 57.486 57.345 0.019 0.000 1.262 51 W CB -1.301 28.152 29.460 -0.011 0.000 1.122 51 W HN -0.052 nan 8.180 nan 0.000 0.607 52 I N 1.432 121.846 120.570 -0.261 0.000 3.783 52 I HA -0.001 4.169 4.170 0.000 0.000 0.310 52 I C 2.107 178.342 176.117 0.196 0.000 1.274 52 I CA 0.648 61.880 61.300 -0.113 0.000 1.294 52 I CB -0.270 37.523 38.000 -0.344 0.000 1.051 52 I HN -0.139 nan 8.210 nan 0.000 0.435 53 E N -0.099 120.183 120.200 0.138 0.000 2.268 53 E HA -0.226 4.124 4.350 0.000 0.000 0.195 53 E C 1.656 178.401 176.600 0.241 0.000 0.995 53 E CA 0.727 57.242 56.400 0.191 0.000 0.836 53 E CB -0.059 29.663 29.700 0.037 0.000 0.763 53 E HN 0.628 nan 8.360 nan 0.000 0.491 54 Q N 0.536 120.451 119.800 0.192 0.000 2.435 54 Q HA -0.032 4.308 4.340 0.000 0.000 0.207 54 Q C 0.191 176.302 176.000 0.186 0.000 0.956 54 Q CA 0.306 56.211 55.803 0.170 0.000 0.917 54 Q CB 0.308 29.128 28.738 0.136 0.000 0.997 54 Q HN 0.157 nan 8.270 nan 0.000 0.497 55 E N 0.792 121.100 120.200 0.181 0.000 2.413 55 E HA 0.048 4.399 4.350 0.000 0.000 0.263 55 E C 0.251 177.000 176.600 0.248 0.000 1.015 55 E CA 0.200 56.627 56.400 0.046 0.000 0.916 55 E CB 0.690 30.093 29.700 -0.495 0.000 0.947 55 E HN 0.230 nan 8.360 nan 0.000 0.440 56 G N 2.992 111.913 108.800 0.203 0.000 2.653 56 G HA2 0.098 4.058 3.960 0.000 0.000 0.265 56 G HA3 0.098 4.058 3.960 0.000 0.000 0.265 56 G C -1.340 173.778 174.900 0.363 0.000 1.237 56 G CA -0.745 44.513 45.100 0.265 0.000 0.946 56 G HN 0.342 nan 8.290 nan 0.000 0.522 57 P HA -0.117 nan 4.420 nan 0.000 0.220 57 P C 1.205 178.653 177.300 0.246 0.000 1.148 57 P CA 1.174 64.463 63.100 0.315 0.000 0.803 57 P CB 0.340 32.163 31.700 0.204 0.000 0.782 58 E N -0.008 120.309 120.200 0.195 0.000 2.077 58 E HA -0.224 4.126 4.350 0.000 0.000 0.193 58 E C 2.130 178.808 176.600 0.131 0.000 0.989 58 E CA 1.222 57.712 56.400 0.150 0.000 0.800 58 E CB -1.344 28.443 29.700 0.146 0.000 0.746 58 E HN 0.223 nan 8.360 nan 0.000 0.452 59 Y N -0.764 119.535 120.300 -0.002 0.000 2.114 59 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 59 Y C 1.873 177.622 175.900 -0.252 0.000 1.143 59 Y CA 2.324 60.322 58.100 -0.169 0.000 1.135 59 Y CB -0.613 37.651 38.460 -0.327 0.000 0.980 59 Y HN 0.110 nan 8.280 nan 0.000 0.499 60 W N 0.729 122.137 121.300 0.180 0.000 2.363 60 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 60 W C 2.096 178.598 176.519 -0.028 0.000 1.212 60 W CA 1.052 58.431 57.345 0.058 0.000 1.260 60 W CB -0.359 29.181 29.460 0.133 0.000 1.131 60 W HN 0.074 nan 8.180 nan 0.000 0.530 61 D N -0.594 119.915 120.400 0.182 0.000 2.117 61 D HA -0.104 4.536 4.640 0.000 0.000 0.198 61 D C 2.404 178.703 176.300 -0.001 0.000 0.982 61 D CA 1.756 55.813 54.000 0.095 0.000 0.828 61 D CB -1.060 39.794 40.800 0.090 0.000 0.967 61 D HN 0.199 nan 8.370 nan 0.000 0.464 62 G N 0.855 109.616 108.800 -0.064 0.000 2.402 62 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 62 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 62 G C 1.509 176.283 174.900 -0.210 0.000 1.162 62 G CA 0.410 45.435 45.100 -0.125 0.000 0.777 62 G HN 0.138 nan 8.290 nan 0.000 0.539 63 E N 0.456 120.452 120.200 -0.341 0.000 2.152 63 E HA -0.053 4.297 4.350 0.000 0.000 0.192 63 E C 2.702 179.182 176.600 -0.200 0.000 0.983 63 E CA 0.979 57.166 56.400 -0.354 0.000 0.818 63 E CB -0.582 28.799 29.700 -0.532 0.000 0.758 63 E HN 0.307 nan 8.360 nan 0.000 0.467 64 T N 1.136 115.634 114.554 -0.094 0.000 2.777 64 T HA -0.140 4.210 4.350 0.000 0.000 0.266 64 T C 1.961 176.578 174.700 -0.138 0.000 1.040 64 T CA 1.422 63.483 62.100 -0.066 0.000 1.141 64 T CB -0.050 68.846 68.868 0.047 0.000 0.868 64 T HN 0.157 nan 8.240 nan 0.000 0.444 65 R N 1.176 121.615 120.500 -0.101 0.000 2.073 65 R HA -0.072 4.268 4.340 0.000 0.000 0.234 65 R C 2.256 178.478 176.300 -0.130 0.000 1.134 65 R CA 1.513 57.555 56.100 -0.098 0.000 0.952 65 R CB -0.055 30.206 30.300 -0.065 0.000 0.850 65 R HN 0.290 nan 8.270 nan 0.000 0.433 66 K N -0.157 120.158 120.400 -0.141 0.000 2.057 66 K HA -0.088 4.232 4.320 0.000 0.000 0.206 66 K C 2.035 178.549 176.600 -0.144 0.000 1.050 66 K CA 1.310 57.531 56.287 -0.110 0.000 0.935 66 K CB -0.228 32.196 32.500 -0.126 0.000 0.715 66 K HN 0.075 nan 8.250 nan 0.000 0.439 67 V N 3.009 122.739 119.914 -0.308 0.000 2.515 67 V HA -0.243 3.877 4.120 0.000 0.000 0.250 67 V C 2.090 177.887 176.094 -0.495 0.000 1.058 67 V CA 1.773 63.820 62.300 -0.422 0.000 1.064 67 V CB -0.319 31.229 31.823 -0.458 0.000 0.675 67 V HN 0.369 nan 8.190 nan 0.000 0.461 68 K N 0.395 120.501 120.400 -0.490 0.000 2.217 68 K HA 0.047 4.367 4.320 0.000 0.000 0.202 68 K C 2.045 178.476 176.600 -0.282 0.000 1.051 68 K CA 1.363 57.405 56.287 -0.409 0.000 0.952 68 K CB -0.481 31.873 32.500 -0.243 0.000 0.736 68 K HN 0.405 nan 8.250 nan 0.000 0.453 69 A N 2.033 124.726 122.820 -0.212 0.000 1.929 69 A HA -0.121 4.199 4.320 0.000 0.000 0.216 69 A C 1.881 179.288 177.584 -0.295 0.000 1.176 69 A CA 1.028 52.947 52.037 -0.197 0.000 0.628 69 A CB -0.827 18.091 19.000 -0.136 0.000 0.816 69 A HN 0.395 nan 8.150 nan 0.000 0.444 70 H N -1.101 117.691 119.070 -0.464 0.000 2.321 70 H HA -0.107 4.449 4.556 0.000 0.000 0.300 70 H C 2.686 177.428 175.328 -0.976 0.000 1.087 70 H CA 1.472 57.124 56.048 -0.659 0.000 1.319 70 H CB -0.028 29.477 29.762 -0.429 0.000 1.379 70 H HN 0.579 nan 8.280 nan 0.000 0.501 71 S N 0.254 115.381 115.700 -0.954 0.000 2.353 71 S HA -0.186 4.284 4.470 0.000 0.000 0.222 71 S C 2.143 176.367 174.600 -0.627 0.000 1.035 71 S CA 1.248 58.628 58.200 -1.368 0.000 1.025 71 S CB -0.017 62.763 63.200 -0.701 0.000 0.902 71 S HN 0.344 nan 8.310 nan 0.000 0.440 72 Q N 0.379 119.945 119.800 -0.390 0.000 2.135 72 Q HA -0.078 4.262 4.340 0.000 0.000 0.204 72 Q C 2.388 178.246 176.000 -0.236 0.000 0.981 72 Q CA 1.911 57.573 55.803 -0.235 0.000 0.856 72 Q CB -1.381 27.252 28.738 -0.175 0.000 0.902 72 Q HN 0.592 nan 8.270 nan 0.000 0.425 73 T N 0.435 114.779 114.554 -0.350 0.000 2.812 73 T HA -0.093 4.257 4.350 0.000 0.000 0.264 73 T C 1.401 175.985 174.700 -0.193 0.000 1.042 73 T CA 1.128 63.044 62.100 -0.308 0.000 1.140 73 T CB -0.171 68.437 68.868 -0.433 0.000 0.870 73 T HN 0.342 nan 8.240 nan 0.000 0.445 74 H N 0.606 119.604 119.070 -0.120 0.000 2.547 74 H HA 0.177 4.733 4.556 0.000 0.000 0.272 74 H C 2.307 177.660 175.328 0.042 0.000 0.989 74 H CA 0.591 56.650 56.048 0.019 0.000 1.214 74 H CB -0.097 29.747 29.762 0.136 0.000 1.389 74 H HN 0.302 nan 8.280 nan 0.000 0.577 75 R N 0.654 121.185 120.500 0.051 0.000 2.075 75 R HA -0.046 4.294 4.340 0.000 0.000 0.226 75 R C 1.818 178.139 176.300 0.035 0.000 1.114 75 R CA 0.875 57.013 56.100 0.063 0.000 0.972 75 R CB -0.053 30.252 30.300 0.009 0.000 0.869 75 R HN 0.015 nan 8.270 nan 0.000 0.437 76 V N 1.765 121.673 119.914 -0.011 0.000 2.515 76 V HA -0.190 3.930 4.120 0.000 0.000 0.250 76 V C 1.538 177.606 176.094 -0.044 0.000 1.058 76 V CA 1.838 64.118 62.300 -0.034 0.000 1.064 76 V CB -0.456 31.332 31.823 -0.059 0.000 0.675 76 V HN 0.355 nan 8.190 nan 0.000 0.461 77 D N 0.266 120.665 120.400 -0.001 0.000 2.182 77 D HA -0.160 4.480 4.640 0.000 0.000 0.201 77 D C 2.112 178.353 176.300 -0.098 0.000 0.986 77 D CA 1.182 55.162 54.000 -0.034 0.000 0.847 77 D CB -0.167 40.693 40.800 0.099 0.000 0.942 77 D HN 0.354 nan 8.370 nan 0.000 0.467 78 L N 0.385 121.604 121.223 -0.007 0.000 2.046 78 L HA -0.106 4.234 4.340 0.000 0.000 0.208 78 L C 2.583 179.412 176.870 -0.068 0.000 1.077 78 L CA 1.467 56.315 54.840 0.014 0.000 0.747 78 L CB -0.590 41.535 42.059 0.109 0.000 0.896 78 L HN 0.088 nan 8.230 nan 0.000 0.432 79 G N -1.165 107.590 108.800 -0.076 0.000 2.402 79 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 79 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 79 G C 1.561 176.333 174.900 -0.214 0.000 1.162 79 G CA 1.193 46.230 45.100 -0.106 0.000 0.777 79 G HN 0.290 nan 8.290 nan 0.000 0.539 80 T N 1.319 115.692 114.554 -0.301 0.000 2.746 80 T HA -0.082 4.268 4.350 0.000 0.000 0.267 80 T C 2.292 176.501 174.700 -0.818 0.000 1.039 80 T CA 0.931 62.701 62.100 -0.550 0.000 1.142 80 T CB -0.166 68.368 68.868 -0.557 0.000 0.866 80 T HN 0.055 nan 8.240 nan 0.000 0.444 81 L N 0.761 121.605 121.223 -0.631 0.000 2.156 81 L HA 0.139 4.479 4.340 0.000 0.000 0.208 81 L C 2.524 179.233 176.870 -0.269 0.000 1.095 81 L CA 1.330 55.826 54.840 -0.572 0.000 0.770 81 L CB -0.696 40.828 42.059 -0.891 0.000 0.914 81 L HN 0.135 nan 8.230 nan 0.000 0.439 82 R N -0.509 119.862 120.500 -0.214 0.000 2.105 82 R HA -0.155 4.185 4.340 0.000 0.000 0.239 82 R C 2.163 178.430 176.300 -0.054 0.000 1.135 82 R CA 1.488 57.535 56.100 -0.089 0.000 0.967 82 R CB -0.514 29.739 30.300 -0.079 0.000 0.861 82 R HN 0.425 nan 8.270 nan 0.000 0.442 83 G N -0.387 108.327 108.800 -0.143 0.000 2.404 83 G HA2 -0.247 3.713 3.960 0.000 0.000 0.215 83 G HA3 -0.247 3.713 3.960 0.000 0.000 0.215 83 G C 0.922 175.808 174.900 -0.024 0.000 1.174 83 G CA 0.444 45.484 45.100 -0.101 0.000 0.780 83 G HN 0.275 nan 8.290 nan 0.000 0.537 84 Y N 0.075 120.259 120.300 -0.193 0.000 2.193 84 Y HA -0.092 4.458 4.550 0.000 0.000 0.285 84 Y C 2.195 177.872 175.900 -0.371 0.000 1.166 84 Y CA 0.343 58.241 58.100 -0.335 0.000 1.181 84 Y CB -0.781 37.360 38.460 -0.533 0.000 0.976 84 Y HN 0.321 nan 8.280 nan 0.000 0.520 85 Y N -0.559 119.807 120.300 0.110 0.000 2.457 85 Y HA 0.132 4.682 4.550 0.000 0.000 0.263 85 Y C 0.912 176.844 175.900 0.054 0.000 1.164 85 Y CA -0.260 57.891 58.100 0.085 0.000 1.274 85 Y CB -0.515 38.015 38.460 0.117 0.000 1.097 85 Y HN 0.092 nan 8.280 nan 0.000 0.523 86 N N 1.662 120.443 118.700 0.135 0.000 2.688 86 N HA -0.239 4.501 4.740 0.000 0.000 0.258 86 N C -0.938 174.630 175.510 0.096 0.000 1.016 86 N CA 0.528 53.630 53.050 0.087 0.000 0.747 86 N CB -0.793 37.737 38.487 0.072 0.000 0.895 86 N HN 0.500 nan 8.380 nan 0.000 0.543 87 Q N -0.273 119.581 119.800 0.090 0.000 2.215 87 Q HA 0.503 4.843 4.340 0.000 0.000 0.256 87 Q C 0.349 176.392 176.000 0.072 0.000 0.972 87 Q CA -0.566 55.288 55.803 0.085 0.000 0.889 87 Q CB 1.195 29.964 28.738 0.053 0.000 1.281 87 Q HN 0.535 nan 8.270 nan 0.000 0.456 88 S N -0.073 115.683 115.700 0.094 0.000 2.593 88 S HA 0.053 4.523 4.470 0.000 0.000 0.269 88 S C 0.400 175.057 174.600 0.095 0.000 1.334 88 S CA -0.463 57.785 58.200 0.081 0.000 1.015 88 S CB 0.679 63.924 63.200 0.074 0.000 0.912 88 S HN 0.652 nan 8.310 nan 0.000 0.541 89 E N 0.769 121.010 120.200 0.069 0.000 2.502 89 E HA 0.066 4.416 4.350 0.000 0.000 0.194 89 E C 1.771 178.416 176.600 0.075 0.000 1.062 89 E CA 0.503 56.944 56.400 0.069 0.000 0.867 89 E CB -0.186 29.540 29.700 0.043 0.000 0.888 89 E HN 0.786 nan 8.360 nan 0.000 0.510 90 A N 1.527 124.391 122.820 0.073 0.000 1.975 90 A HA 0.133 4.453 4.320 0.000 0.000 0.215 90 A C 1.528 179.144 177.584 0.053 0.000 1.170 90 A CA 0.705 52.775 52.037 0.054 0.000 0.656 90 A CB -0.233 18.790 19.000 0.039 0.000 0.821 90 A HN 0.232 nan 8.150 nan 0.000 0.449 91 G N -0.435 108.414 108.800 0.083 0.000 2.539 91 G HA2 0.405 4.365 3.960 0.000 0.000 0.258 91 G HA3 0.405 4.365 3.960 0.000 0.000 0.258 91 G C -0.026 174.864 174.900 -0.017 0.000 1.202 91 G CA 0.446 45.553 45.100 0.010 0.000 0.851 91 G HN 0.317 nan 8.290 nan 0.000 0.556 92 S N 0.066 115.665 115.700 -0.170 0.000 2.499 92 S HA 0.560 5.030 4.470 0.000 0.000 0.279 92 S C -0.471 173.907 174.600 -0.370 0.000 1.219 92 S CA -0.626 57.496 58.200 -0.130 0.000 1.062 92 S CB 0.387 63.534 63.200 -0.089 0.000 0.978 92 S HN 0.626 nan 8.310 nan 0.000 0.489 93 H N 0.959 120.039 119.070 0.017 0.000 2.894 93 H HA 0.584 5.140 4.556 0.000 0.000 0.368 93 H C -0.612 174.727 175.328 0.019 0.000 1.181 93 H CA -0.575 55.459 56.048 -0.023 0.000 1.146 93 H CB 2.068 31.858 29.762 0.046 0.000 1.839 93 H HN 0.531 nan 8.280 nan 0.000 0.557 94 T N 1.532 116.136 114.554 0.085 0.000 2.841 94 T HA 0.450 4.800 4.350 0.000 0.000 0.285 94 T C -0.901 173.918 174.700 0.199 0.000 0.991 94 T CA -0.676 61.488 62.100 0.106 0.000 0.966 94 T CB 1.115 69.999 68.868 0.026 0.000 0.962 94 T HN 0.191 nan 8.240 nan 0.000 0.438 95 V N 3.868 123.927 119.914 0.242 0.000 2.495 95 V HA 0.488 4.608 4.120 0.000 0.000 0.298 95 V C -0.360 175.845 176.094 0.185 0.000 1.031 95 V CA -0.689 61.771 62.300 0.266 0.000 0.871 95 V CB 1.787 33.761 31.823 0.252 0.000 0.988 95 V HN 0.822 nan 8.190 nan 0.000 0.432 96 Q N 3.625 123.525 119.800 0.166 0.000 2.377 96 Q HA 0.708 5.048 4.340 0.000 0.000 0.271 96 Q C -0.775 175.233 176.000 0.013 0.000 1.077 96 Q CA -0.758 55.109 55.803 0.107 0.000 0.820 96 Q CB 3.213 32.019 28.738 0.114 0.000 1.347 96 Q HN 0.655 nan 8.270 nan 0.000 0.444 97 R N 2.351 122.819 120.500 -0.053 0.000 2.651 97 R HA 0.612 4.952 4.340 0.000 0.000 0.278 97 R C -1.822 174.483 176.300 0.009 0.000 1.010 97 R CA -0.565 55.366 56.100 -0.282 0.000 0.896 97 R CB 1.769 31.651 30.300 -0.698 0.000 1.211 97 R HN 0.621 nan 8.270 nan 0.000 0.456 98 M N 4.726 124.296 119.600 -0.049 0.000 2.378 98 M HA 0.368 4.848 4.480 0.000 0.000 0.289 98 M C -2.174 174.182 176.300 0.094 0.000 1.136 98 M CA -0.597 54.642 55.300 -0.101 0.000 0.917 98 M CB 2.019 34.522 32.600 -0.162 0.000 1.669 98 M HN 0.715 nan 8.290 nan 0.000 0.461 99 Y N 1.321 121.676 120.300 0.092 0.000 2.581 99 Y HA 0.917 5.467 4.550 -0.000 0.000 0.337 99 Y C -0.633 175.455 175.900 0.313 0.000 1.108 99 Y CA -0.461 57.813 58.100 0.291 0.000 1.033 99 Y CB 1.091 39.826 38.460 0.458 0.000 1.318 99 Y HN 0.975 nan 8.280 nan 0.000 0.459 100 G N -0.424 108.795 108.800 0.699 0.000 2.317 100 G HA2 0.497 4.457 3.960 0.000 0.000 0.293 100 G HA3 0.497 4.457 3.960 0.000 0.000 0.293 100 G C -1.615 173.604 174.900 0.532 0.000 1.287 100 G CA -0.399 45.041 45.100 0.566 0.000 0.850 100 G HN 1.647 nan 8.290 nan 0.000 0.515 101 c N -0.971 117.869 118.600 0.400 0.000 2.994 101 c HA 0.906 5.476 4.570 0.000 0.000 0.304 101 c C -1.303 172.924 174.090 0.229 0.000 1.273 101 c CA -1.188 55.355 56.329 0.356 0.000 1.537 101 c CB 1.701 44.420 42.510 0.348 0.000 2.001 101 c HN 0.703 nan 8.230 nan 0.000 0.471 102 D N 0.411 120.883 120.400 0.121 0.000 2.350 102 D HA 0.730 5.370 4.640 0.000 0.000 0.245 102 D C -0.939 175.322 176.300 -0.065 0.000 1.036 102 D CA -0.150 53.876 54.000 0.044 0.000 0.848 102 D CB 2.201 43.037 40.800 0.061 0.000 1.307 102 D HN 0.567 nan 8.370 nan 0.000 0.469 103 V N 1.002 120.914 119.914 -0.003 0.000 2.789 103 V HA 0.728 4.848 4.120 0.000 0.000 0.311 103 V C 0.602 176.729 176.094 0.054 0.000 1.073 103 V CA -0.474 61.840 62.300 0.024 0.000 0.921 103 V CB 2.111 33.965 31.823 0.052 0.000 1.009 103 V HN 0.603 nan 8.190 nan 0.000 0.426 104 G N 1.975 110.821 108.800 0.076 0.000 2.535 104 G HA2 0.304 4.264 3.960 0.000 0.000 0.282 104 G HA3 0.304 4.264 3.960 0.000 0.000 0.282 104 G C 1.220 176.226 174.900 0.177 0.000 1.350 104 G CA 0.388 45.536 45.100 0.080 0.000 1.039 104 G HN 1.119 nan 8.290 nan 0.000 0.509 105 S N -0.596 115.178 115.700 0.123 0.000 2.442 105 S HA -0.148 4.322 4.470 0.000 0.000 0.236 105 S C 1.389 176.096 174.600 0.180 0.000 1.007 105 S CA 1.677 59.971 58.200 0.157 0.000 0.965 105 S CB -0.176 63.060 63.200 0.061 0.000 0.773 105 S HN 0.654 nan 8.310 nan 0.000 0.504 106 D N -1.201 119.287 120.400 0.147 0.000 2.328 106 D HA -0.041 4.599 4.640 0.000 0.000 0.221 106 D C -0.237 176.194 176.300 0.219 0.000 1.072 106 D CA -0.401 53.652 54.000 0.088 0.000 0.850 106 D CB -0.902 39.932 40.800 0.056 0.000 0.922 106 D HN 0.419 nan 8.370 nan 0.000 0.516 107 W N 0.988 122.321 121.300 0.055 0.000 4.551 107 W HA -0.234 4.426 4.660 0.001 0.000 0.343 107 W C -0.270 176.283 176.519 0.056 0.000 1.269 107 W CA -0.481 56.902 57.345 0.064 0.000 0.799 107 W CB -2.603 26.881 29.460 0.039 0.000 2.352 107 W HN 0.092 nan 8.180 nan 0.000 1.462 108 R N 0.159 120.805 120.500 0.243 0.000 2.474 108 R HA 0.438 4.778 4.340 0.000 0.000 0.295 108 R C 0.290 176.689 176.300 0.166 0.000 0.980 108 R CA -1.303 54.908 56.100 0.185 0.000 0.934 108 R CB 0.742 31.126 30.300 0.140 0.000 1.101 108 R HN -0.154 nan 8.270 nan 0.000 0.469 109 F N 2.884 122.870 119.950 0.060 0.000 2.623 109 F HA -0.155 4.372 4.527 0.000 0.000 0.386 109 F C 0.378 176.203 175.800 0.042 0.000 1.068 109 F CA 0.914 58.941 58.000 0.044 0.000 1.265 109 F CB 0.397 39.411 39.000 0.023 0.000 1.026 109 F HN 0.468 nan 8.300 nan 0.000 0.568 110 L N 4.542 125.288 121.223 -0.796 0.000 2.586 110 L HA 0.370 4.710 4.340 0.000 0.000 0.204 110 L C 0.465 176.849 176.870 -0.810 0.000 1.053 110 L CA -0.074 54.434 54.840 -0.552 0.000 0.856 110 L CB 0.308 42.209 42.059 -0.262 0.000 1.192 110 L HN 0.585 nan 8.230 nan 0.000 0.484 111 R N -1.659 118.198 120.500 -1.071 0.000 2.692 111 R HA 0.533 4.873 4.340 0.000 0.000 0.269 111 R C -1.242 174.773 176.300 -0.475 0.000 1.030 111 R CA -0.424 55.252 56.100 -0.706 0.000 0.882 111 R CB 2.078 32.140 30.300 -0.396 0.000 1.250 111 R HN 0.084 nan 8.270 nan 0.000 0.465 112 G N 0.866 109.555 108.800 -0.186 0.000 2.612 112 G HA2 0.685 4.645 3.960 0.000 0.000 0.298 112 G HA3 0.685 4.645 3.960 0.000 0.000 0.298 112 G C -1.894 172.917 174.900 -0.148 0.000 1.336 112 G CA -0.279 44.905 45.100 0.140 0.000 0.953 112 G HN 0.313 nan 8.290 nan 0.000 0.482 113 Y N -0.078 120.394 120.300 0.287 0.000 2.553 113 Y HA 0.669 5.219 4.550 -0.000 0.000 0.347 113 Y C -0.246 175.914 175.900 0.433 0.000 1.019 113 Y CA -1.132 57.144 58.100 0.292 0.000 1.032 113 Y CB 2.663 41.253 38.460 0.218 0.000 1.284 113 Y HN 0.654 nan 8.280 nan 0.000 0.466 114 H N 2.845 122.206 119.070 0.484 0.000 3.288 114 H HA 0.251 4.807 4.556 0.000 0.000 0.337 114 H C -1.879 173.795 175.328 0.577 0.000 1.363 114 H CA -0.430 55.927 56.048 0.515 0.000 1.641 114 H CB 1.097 31.131 29.762 0.454 0.000 2.077 114 H HN 0.966 nan 8.280 nan 0.000 0.522 115 Q N 3.461 123.447 119.800 0.310 0.000 2.501 115 Q HA 0.453 4.793 4.340 0.000 0.000 0.288 115 Q C -1.765 174.429 176.000 0.323 0.000 1.051 115 Q CA -1.116 54.944 55.803 0.429 0.000 0.788 115 Q CB 2.681 31.647 28.738 0.380 0.000 1.469 115 Q HN 0.277 nan 8.270 nan 0.000 0.416 116 Y N -0.646 119.813 120.300 0.265 0.000 2.605 116 Y HA 0.830 5.380 4.550 0.000 0.000 0.343 116 Y C -0.711 175.349 175.900 0.267 0.000 1.036 116 Y CA -0.725 57.519 58.100 0.241 0.000 1.065 116 Y CB 2.795 41.410 38.460 0.259 0.000 1.288 116 Y HN 0.915 nan 8.280 nan 0.000 0.481 117 A N 1.190 124.250 122.820 0.401 0.000 2.486 117 A HA 0.654 4.975 4.320 0.000 0.000 0.300 117 A C -2.528 175.255 177.584 0.331 0.000 1.048 117 A CA -0.642 51.594 52.037 0.332 0.000 0.696 117 A CB 1.138 20.269 19.000 0.219 0.000 1.278 117 A HN 0.598 nan 8.150 nan 0.000 0.405 118 Y N 1.720 122.111 120.300 0.152 0.000 2.328 118 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 118 Y C -0.104 175.832 175.900 0.060 0.000 0.960 118 Y CA -1.020 57.122 58.100 0.069 0.000 1.134 118 Y CB 0.995 39.465 38.460 0.017 0.000 1.166 118 Y HN 0.881 nan 8.280 nan 0.000 0.464 119 D N 4.653 124.865 120.400 -0.314 0.000 2.701 119 D HA -0.196 4.444 4.640 0.000 0.000 0.235 119 D C 1.225 177.459 176.300 -0.111 0.000 1.155 119 D CA 1.850 55.677 54.000 -0.288 0.000 0.649 119 D CB -1.099 39.423 40.800 -0.464 0.000 1.050 119 D HN 1.226 nan 8.370 nan 0.000 0.425 120 G N -0.725 108.064 108.800 -0.019 0.000 2.184 120 G HA2 -0.372 3.588 3.960 0.000 0.000 0.264 120 G HA3 -0.372 3.588 3.960 0.000 0.000 0.264 120 G C 0.300 175.230 174.900 0.051 0.000 0.975 120 G CA 0.841 45.951 45.100 0.017 0.000 0.642 120 G HN 0.496 nan 8.290 nan 0.000 0.536 121 K N 1.014 121.460 120.400 0.076 0.000 2.182 121 K HA 0.427 4.747 4.320 0.000 0.000 0.262 121 K C -0.633 176.082 176.600 0.191 0.000 0.957 121 K CA -1.026 55.328 56.287 0.111 0.000 0.842 121 K CB 1.149 33.705 32.500 0.093 0.000 1.099 121 K HN 0.055 nan 8.250 nan 0.000 0.438 122 D N 1.685 122.190 120.400 0.176 0.000 2.533 122 D HA -0.119 4.521 4.640 0.000 0.000 0.236 122 D C 0.053 176.518 176.300 0.275 0.000 1.137 122 D CA 0.775 54.906 54.000 0.217 0.000 0.867 122 D CB 0.431 41.330 40.800 0.165 0.000 1.170 122 D HN 0.519 nan 8.370 nan 0.000 0.474 123 Y N 2.738 123.151 120.300 0.189 0.000 2.583 123 Y HA 0.376 4.926 4.550 0.000 0.000 0.270 123 Y C 0.224 176.180 175.900 0.094 0.000 1.113 123 Y CA 0.088 58.281 58.100 0.155 0.000 1.307 123 Y CB 0.693 39.260 38.460 0.178 0.000 1.369 123 Y HN 0.421 nan 8.280 nan 0.000 0.506 124 I N 0.604 121.304 120.570 0.217 0.000 2.827 124 I HA 0.656 4.826 4.170 0.000 0.000 0.298 124 I C -1.888 174.479 176.117 0.417 0.000 1.235 124 I CA -0.986 60.392 61.300 0.130 0.000 1.021 124 I CB 2.124 40.043 38.000 -0.135 0.000 1.259 124 I HN 0.155 nan 8.210 nan 0.000 0.427 125 A N 5.868 128.981 122.820 0.489 0.000 2.547 125 A HA 0.617 4.937 4.320 0.000 0.000 0.297 125 A C -1.848 176.111 177.584 0.625 0.000 1.056 125 A CA -0.513 51.871 52.037 0.578 0.000 0.688 125 A CB 1.623 20.852 19.000 0.383 0.000 1.282 125 A HN 0.656 nan 8.150 nan 0.000 0.400 126 L N 1.758 123.315 121.223 0.558 0.000 2.410 126 L HA 0.373 4.713 4.340 0.000 0.000 0.273 126 L C 0.442 177.329 176.870 0.027 0.000 1.152 126 L CA 0.468 55.333 54.840 0.041 0.000 0.855 126 L CB 0.233 42.248 42.059 -0.075 0.000 1.129 126 L HN 0.706 nan 8.230 nan 0.000 0.463 127 K N 3.119 123.468 120.400 -0.084 0.000 2.120 127 K HA 0.065 4.385 4.320 0.000 0.000 0.245 127 K C 0.758 177.319 176.600 -0.066 0.000 1.024 127 K CA -0.193 56.074 56.287 -0.034 0.000 0.906 127 K CB 0.621 33.100 32.500 -0.035 0.000 1.051 127 K HN 0.704 nan 8.250 nan 0.000 0.491 128 E N 1.106 121.279 120.200 -0.045 0.000 2.209 128 E HA -0.220 4.130 4.350 0.000 0.000 0.196 128 E C 0.896 177.473 176.600 -0.040 0.000 0.993 128 E CA 1.727 58.093 56.400 -0.056 0.000 0.819 128 E CB 0.082 29.757 29.700 -0.042 0.000 0.745 128 E HN 0.573 nan 8.360 nan 0.000 0.477 129 D N 0.091 120.463 120.400 -0.047 0.000 2.378 129 D HA -0.158 4.482 4.640 0.000 0.000 0.227 129 D C 1.004 177.264 176.300 -0.067 0.000 1.012 129 D CA 0.317 54.292 54.000 -0.042 0.000 0.905 129 D CB -0.350 40.425 40.800 -0.041 0.000 0.895 129 D HN 0.383 nan 8.370 nan 0.000 0.532 130 L N -1.657 119.505 121.223 -0.103 0.000 4.179 130 L HA -0.311 4.029 4.340 0.000 0.000 0.418 130 L C 1.027 177.777 176.870 -0.200 0.000 1.168 130 L CA 0.719 55.471 54.840 -0.146 0.000 0.972 130 L CB -1.517 40.494 42.059 -0.080 0.000 2.005 130 L HN 0.214 nan 8.230 nan 0.000 0.935 131 R N -1.289 119.084 120.500 -0.212 0.000 2.556 131 R HA 0.203 4.543 4.340 0.000 0.000 0.276 131 R C 0.567 176.721 176.300 -0.243 0.000 0.931 131 R CA 0.723 56.711 56.100 -0.186 0.000 1.061 131 R CB 1.081 31.330 30.300 -0.086 0.000 1.432 131 R HN 0.434 nan 8.270 nan 0.000 0.547 132 S N -0.909 114.601 115.700 -0.317 0.000 2.632 132 S HA 0.601 5.071 4.470 0.000 0.000 0.289 132 S C -1.240 173.123 174.600 -0.395 0.000 1.115 132 S CA -0.921 57.123 58.200 -0.260 0.000 0.889 132 S CB 1.423 64.586 63.200 -0.062 0.000 1.116 132 S HN 0.180 nan 8.310 nan 0.000 0.486 133 W N 0.177 121.535 121.300 0.096 0.000 2.689 133 W HA 0.595 5.255 4.660 0.000 0.000 0.340 133 W C -0.457 176.098 176.519 0.060 0.000 1.060 133 W CA -0.603 56.809 57.345 0.111 0.000 1.218 133 W CB 2.006 31.544 29.460 0.130 0.000 1.410 133 W HN 0.542 nan 8.180 nan 0.000 0.528 134 T N 2.575 117.326 114.554 0.328 0.000 2.758 134 T HA 0.670 5.020 4.350 0.000 0.000 0.285 134 T C -0.545 174.219 174.700 0.107 0.000 0.981 134 T CA -0.406 61.799 62.100 0.175 0.000 0.965 134 T CB 0.741 69.700 68.868 0.151 0.000 0.927 134 T HN 0.485 nan 8.240 nan 0.000 0.448 135 A N 1.968 124.791 122.820 0.006 0.000 2.353 135 A HA 0.779 5.099 4.320 0.000 0.000 0.299 135 A C 0.936 178.457 177.584 -0.104 0.000 1.089 135 A CA -0.614 51.342 52.037 -0.134 0.000 0.736 135 A CB 1.006 19.855 19.000 -0.251 0.000 1.195 135 A HN 0.873 nan 8.150 nan 0.000 0.447 136 A N 2.179 124.940 122.820 -0.098 0.000 1.903 136 A HA 0.300 4.620 4.320 0.000 0.000 0.213 136 A C 0.793 178.347 177.584 -0.051 0.000 1.185 136 A CA 1.753 53.765 52.037 -0.042 0.000 0.628 136 A CB -0.324 18.680 19.000 0.006 0.000 0.830 136 A HN 0.873 nan 8.150 nan 0.000 0.446 137 D N -3.184 117.165 120.400 -0.085 0.000 2.525 137 D HA 0.415 5.055 4.640 0.000 0.000 0.249 137 D C 0.897 177.107 176.300 -0.150 0.000 1.072 137 D CA -0.766 53.199 54.000 -0.057 0.000 1.067 137 D CB 0.204 41.041 40.800 0.063 0.000 1.282 137 D HN -0.129 nan 8.370 nan 0.000 0.587 138 M N 0.056 119.581 119.600 -0.125 0.000 2.108 138 M HA -0.111 4.369 4.480 0.000 0.000 0.261 138 M C 2.036 178.133 176.300 -0.339 0.000 1.066 138 M CA 1.917 57.102 55.300 -0.192 0.000 1.107 138 M CB -1.560 30.956 32.600 -0.140 0.000 1.356 138 M HN 0.715 nan 8.290 nan 0.000 0.406 139 A N 0.109 122.700 122.820 -0.382 0.000 1.865 139 A HA -0.055 4.265 4.320 0.000 0.000 0.217 139 A C 2.437 179.653 177.584 -0.614 0.000 1.191 139 A CA 2.457 54.134 52.037 -0.601 0.000 0.623 139 A CB -1.095 17.493 19.000 -0.688 0.000 0.826 139 A HN 0.495 nan 8.150 nan 0.000 0.444 140 A N -0.765 121.680 122.820 -0.623 0.000 1.908 140 A HA -0.265 4.055 4.320 0.000 0.000 0.218 140 A C 2.104 179.258 177.584 -0.717 0.000 1.181 140 A CA 1.817 53.277 52.037 -0.962 0.000 0.627 140 A CB -0.656 17.808 19.000 -0.894 0.000 0.818 140 A HN 0.683 nan 8.150 nan 0.000 0.445 141 Q N -1.066 118.384 119.800 -0.584 0.000 2.170 141 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 141 Q C 2.090 177.509 176.000 -0.968 0.000 0.976 141 Q CA 1.747 57.137 55.803 -0.688 0.000 0.858 141 Q CB -0.361 28.085 28.738 -0.486 0.000 0.907 141 Q HN 0.704 nan 8.270 nan 0.000 0.433 142 T N 0.150 114.269 114.554 -0.726 0.000 2.777 142 T HA -0.120 4.230 4.350 0.000 0.000 0.266 142 T C 1.912 176.276 174.700 -0.560 0.000 1.040 142 T CA 1.643 63.382 62.100 -0.602 0.000 1.141 142 T CB -0.289 68.156 68.868 -0.706 0.000 0.868 142 T HN 0.305 nan 8.240 nan 0.000 0.444 143 T N 1.505 115.671 114.554 -0.647 0.000 2.777 143 T HA -0.043 4.307 4.350 0.000 0.000 0.266 143 T C 1.967 176.128 174.700 -0.898 0.000 1.040 143 T CA 1.114 62.769 62.100 -0.741 0.000 1.141 143 T CB -0.138 68.255 68.868 -0.792 0.000 0.868 143 T HN 0.387 nan 8.240 nan 0.000 0.444 144 K N 0.127 120.057 120.400 -0.783 0.000 2.032 144 K HA -0.207 4.113 4.320 0.000 0.000 0.209 144 K C 2.218 178.657 176.600 -0.268 0.000 1.048 144 K CA 1.502 57.442 56.287 -0.579 0.000 0.927 144 K CB -0.128 32.134 32.500 -0.398 0.000 0.712 144 K HN 0.382 nan 8.250 nan 0.000 0.441 145 H N 0.762 119.698 119.070 -0.223 0.000 2.352 145 H HA -0.081 4.475 4.556 0.000 0.000 0.299 145 H C 1.955 177.225 175.328 -0.097 0.000 1.097 145 H CA 1.383 57.354 56.048 -0.128 0.000 1.311 145 H CB -0.149 29.536 29.762 -0.129 0.000 1.377 145 H HN 0.256 nan 8.280 nan 0.000 0.504 146 K N -0.302 120.079 120.400 -0.032 0.000 2.057 146 K HA -0.163 4.157 4.320 0.000 0.000 0.207 146 K C 2.104 178.800 176.600 0.159 0.000 1.049 146 K CA 1.231 57.532 56.287 0.024 0.000 0.931 146 K CB -0.089 32.397 32.500 -0.023 0.000 0.714 146 K HN 0.262 nan 8.250 nan 0.000 0.440 147 W N 1.778 122.969 121.300 -0.183 0.000 2.402 147 W HA -0.050 4.610 4.660 0.000 0.000 0.286 147 W C 1.696 178.174 176.519 -0.068 0.000 1.221 147 W CA 0.534 57.761 57.345 -0.197 0.000 1.257 147 W CB -0.559 28.594 29.460 -0.512 0.000 1.120 147 W HN 0.217 nan 8.180 nan 0.000 0.551 148 E N -0.124 120.181 120.200 0.176 0.000 2.072 148 E HA -0.091 4.259 4.350 0.000 0.000 0.190 148 E C 2.335 178.863 176.600 -0.121 0.000 0.982 148 E CA 1.305 57.769 56.400 0.107 0.000 0.803 148 E CB -0.399 29.382 29.700 0.136 0.000 0.755 148 E HN 0.101 nan 8.360 nan 0.000 0.453 149 A N 1.228 124.011 122.820 -0.062 0.000 1.969 149 A HA 0.015 4.335 4.320 0.000 0.000 0.218 149 A C 2.205 179.720 177.584 -0.115 0.000 1.169 149 A CA 1.403 53.377 52.037 -0.105 0.000 0.635 149 A CB -0.235 18.754 19.000 -0.017 0.000 0.810 149 A HN 0.248 nan 8.150 nan 0.000 0.445 150 A N -2.030 120.769 122.820 -0.035 0.000 2.275 150 A HA 0.263 4.583 4.320 0.000 0.000 0.212 150 A C 0.545 178.178 177.584 0.082 0.000 1.201 150 A CA 0.201 52.260 52.037 0.037 0.000 0.843 150 A CB -0.536 18.495 19.000 0.052 0.000 0.873 150 A HN 0.563 nan 8.150 nan 0.000 0.492 151 H N -1.380 117.739 119.070 0.083 0.000 2.692 151 H HA -0.138 4.418 4.556 0.000 0.000 0.316 151 H C 1.185 176.542 175.328 0.048 0.000 1.176 151 H CA 0.617 56.711 56.048 0.076 0.000 1.142 151 H CB -1.891 27.893 29.762 0.037 0.000 1.475 151 H HN 0.291 nan 8.280 nan 0.000 0.423 152 V N -0.037 119.940 119.914 0.104 0.000 2.358 152 V HA -0.245 3.875 4.120 0.000 0.000 0.246 152 V C 2.628 178.774 176.094 0.086 0.000 1.047 152 V CA 2.024 64.311 62.300 -0.021 0.000 1.035 152 V CB -0.583 31.038 31.823 -0.337 0.000 0.658 152 V HN 0.709 nan 8.190 nan 0.000 0.452 153 A N -0.001 122.990 122.820 0.286 0.000 1.917 153 A HA -0.287 4.033 4.320 0.000 0.000 0.219 153 A C 2.102 179.681 177.584 -0.010 0.000 1.182 153 A CA 2.226 54.311 52.037 0.079 0.000 0.633 153 A CB -0.490 18.464 19.000 -0.077 0.000 0.819 153 A HN 0.594 nan 8.150 nan 0.000 0.448 154 E N -0.166 120.063 120.200 0.047 0.000 2.051 154 E HA -0.190 4.160 4.350 0.000 0.000 0.192 154 E C 2.285 178.879 176.600 -0.010 0.000 0.991 154 E CA 1.607 58.017 56.400 0.017 0.000 0.799 154 E CB -0.255 29.476 29.700 0.051 0.000 0.748 154 E HN 0.768 nan 8.360 nan 0.000 0.449 155 Q N -0.099 119.696 119.800 -0.008 0.000 2.084 155 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 155 Q C 2.200 178.178 176.000 -0.037 0.000 0.978 155 Q CA 0.965 56.750 55.803 -0.030 0.000 0.844 155 Q CB -0.176 28.529 28.738 -0.054 0.000 0.898 155 Q HN 0.193 nan 8.270 nan 0.000 0.426 156 L N 1.179 122.357 121.223 -0.074 0.000 2.046 156 L HA -0.180 4.160 4.340 0.000 0.000 0.208 156 L C 2.342 179.213 176.870 0.001 0.000 1.077 156 L CA 1.793 56.583 54.840 -0.083 0.000 0.747 156 L CB -0.468 41.479 42.059 -0.186 0.000 0.896 156 L HN 0.063 nan 8.230 nan 0.000 0.432 157 R N -0.582 119.892 120.500 -0.044 0.000 2.096 157 R HA -0.152 4.188 4.340 0.000 0.000 0.235 157 R C 2.119 178.370 176.300 -0.082 0.000 1.127 157 R CA 1.368 57.424 56.100 -0.074 0.000 0.968 157 R CB -0.354 29.887 30.300 -0.097 0.000 0.861 157 R HN 0.495 nan 8.270 nan 0.000 0.440 158 A N -0.090 122.707 122.820 -0.038 0.000 1.972 158 A HA -0.206 4.114 4.320 0.000 0.000 0.219 158 A C 1.945 179.536 177.584 0.011 0.000 1.169 158 A CA 1.236 53.255 52.037 -0.030 0.000 0.635 158 A CB -0.714 18.284 19.000 -0.004 0.000 0.810 158 A HN 0.636 nan 8.150 nan 0.000 0.446 159 Y N 0.416 120.690 120.300 -0.044 0.000 2.184 159 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 159 Y C 1.904 177.833 175.900 0.048 0.000 1.129 159 Y CA 1.689 59.795 58.100 0.010 0.000 1.144 159 Y CB -0.321 38.130 38.460 -0.015 0.000 0.995 159 Y HN 0.185 nan 8.280 nan 0.000 0.513 160 L N 0.080 121.300 121.223 -0.005 0.000 2.083 160 L HA -0.195 4.145 4.340 0.000 0.000 0.209 160 L C 2.185 178.965 176.870 -0.151 0.000 1.083 160 L CA 1.864 56.698 54.840 -0.010 0.000 0.752 160 L CB -0.468 41.687 42.059 0.160 0.000 0.899 160 L HN 0.301 nan 8.230 nan 0.000 0.433 161 E N -0.737 119.232 120.200 -0.385 0.000 2.318 161 E HA -0.005 4.345 4.350 0.000 0.000 0.193 161 E C 1.780 178.231 176.600 -0.247 0.000 0.998 161 E CA 0.572 56.611 56.400 -0.602 0.000 0.859 161 E CB 0.231 29.508 29.700 -0.706 0.000 0.812 161 E HN 0.527 nan 8.360 nan 0.000 0.492 162 G N 0.545 109.242 108.800 -0.172 0.000 2.534 162 G HA2 -0.087 3.873 3.960 0.000 0.000 0.224 162 G HA3 -0.087 3.873 3.960 0.000 0.000 0.224 162 G C 1.408 176.259 174.900 -0.082 0.000 1.822 162 G CA 0.468 45.509 45.100 -0.098 0.000 0.805 162 G HN 0.035 nan 8.290 nan 0.000 0.649 163 T N 0.678 115.195 114.554 -0.061 0.000 2.620 163 T HA -0.308 4.042 4.350 0.000 0.000 0.267 163 T C 2.297 177.002 174.700 0.008 0.000 1.044 163 T CA 1.751 63.873 62.100 0.037 0.000 1.161 163 T CB -0.857 68.116 68.868 0.174 0.000 0.862 163 T HN 0.369 nan 8.240 nan 0.000 0.438 164 c N 1.077 119.448 118.600 -0.381 0.000 2.413 164 c HA -0.076 4.494 4.570 0.000 0.000 0.276 164 c C 2.824 176.938 174.090 0.040 0.000 1.236 164 c CA 0.871 57.068 56.329 -0.220 0.000 1.735 164 c CB -1.273 41.038 42.510 -0.331 0.000 2.031 164 c HN 0.437 nan 8.230 nan 0.000 0.474 165 V N 0.570 120.499 119.914 0.025 0.000 2.427 165 V HA -0.170 3.950 4.120 0.000 0.000 0.248 165 V C 2.368 178.451 176.094 -0.017 0.000 1.051 165 V CA 2.272 64.604 62.300 0.053 0.000 1.048 165 V CB -0.803 31.086 31.823 0.111 0.000 0.666 165 V HN 0.600 nan 8.190 nan 0.000 0.456 166 E N -0.940 119.229 120.200 -0.052 0.000 2.051 166 E HA -0.257 4.093 4.350 0.000 0.000 0.192 166 E C 2.047 178.481 176.600 -0.276 0.000 0.991 166 E CA 1.902 58.203 56.400 -0.165 0.000 0.799 166 E CB -0.224 29.343 29.700 -0.222 0.000 0.748 166 E HN 0.715 nan 8.360 nan 0.000 0.449 167 W N 0.590 121.764 121.300 -0.210 0.000 2.388 167 W HA -0.095 4.565 4.660 0.000 0.000 0.294 167 W C 2.172 178.298 176.519 -0.655 0.000 1.212 167 W CA 0.109 57.182 57.345 -0.453 0.000 1.271 167 W CB -0.372 28.899 29.460 -0.316 0.000 1.126 167 W HN 0.129 nan 8.180 nan 0.000 0.535 168 L N 1.233 122.395 121.223 -0.103 0.000 2.012 168 L HA -0.175 4.165 4.340 0.000 0.000 0.210 168 L C 2.277 178.953 176.870 -0.323 0.000 1.073 168 L CA 1.932 56.699 54.840 -0.122 0.000 0.748 168 L CB -0.879 41.147 42.059 -0.055 0.000 0.891 168 L HN -0.058 nan 8.230 nan 0.000 0.431 169 R N -0.792 119.512 120.500 -0.328 0.000 2.081 169 R HA -0.188 4.152 4.340 0.000 0.000 0.235 169 R C 2.452 178.579 176.300 -0.288 0.000 1.131 169 R CA 1.680 57.543 56.100 -0.396 0.000 0.960 169 R CB -0.498 29.743 30.300 -0.098 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.436 170 R N 0.189 120.522 120.500 -0.277 0.000 2.073 170 R HA -0.186 4.154 4.340 0.000 0.000 0.234 170 R C 1.771 177.998 176.300 -0.122 0.000 1.134 170 R CA 1.642 57.609 56.100 -0.222 0.000 0.952 170 R CB -0.272 29.822 30.300 -0.344 0.000 0.850 170 R HN 0.186 nan 8.270 nan 0.000 0.433 171 Y N 0.990 121.206 120.300 -0.140 0.000 2.224 171 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 171 Y C 2.181 177.756 175.900 -0.541 0.000 1.146 171 Y CA 0.830 58.759 58.100 -0.285 0.000 1.182 171 Y CB -0.663 37.607 38.460 -0.317 0.000 0.983 171 Y HN 0.055 nan 8.280 nan 0.000 0.524 172 L N -0.272 120.722 121.223 -0.382 0.000 2.083 172 L HA -0.224 4.116 4.340 0.000 0.000 0.209 172 L C 2.232 178.953 176.870 -0.248 0.000 1.083 172 L CA 1.551 56.093 54.840 -0.498 0.000 0.752 172 L CB -0.463 41.054 42.059 -0.902 0.000 0.899 172 L HN 0.255 nan 8.230 nan 0.000 0.433 173 E N -0.174 119.959 120.200 -0.110 0.000 2.016 173 E HA -0.160 4.190 4.350 0.000 0.000 0.190 173 E C 1.946 178.527 176.600 -0.031 0.000 0.985 173 E CA 1.045 57.458 56.400 0.022 0.000 0.802 173 E CB -0.095 29.646 29.700 0.068 0.000 0.762 173 E HN 0.414 nan 8.360 nan 0.000 0.448 174 N N 0.252 118.934 118.700 -0.030 0.000 2.205 174 N HA -0.092 4.648 4.740 0.000 0.000 0.186 174 N C 1.287 176.784 175.510 -0.020 0.000 1.015 174 N CA 1.332 54.397 53.050 0.024 0.000 0.862 174 N CB -0.191 38.373 38.487 0.127 0.000 0.986 174 N HN 0.172 nan 8.380 nan 0.000 0.429 175 G N 0.583 109.226 108.800 -0.261 0.000 4.098 175 G HA2 0.067 4.027 3.960 0.000 0.000 0.300 175 G HA3 0.067 4.027 3.960 0.000 0.000 0.300 175 G C 1.092 175.759 174.900 -0.389 0.000 1.187 175 G CA -0.316 44.511 45.100 -0.454 0.000 0.964 175 G HN 0.336 nan 8.290 nan 0.000 0.559 176 K N 0.183 120.468 120.400 -0.190 0.000 2.152 176 K HA -0.095 4.225 4.320 0.000 0.000 0.206 176 K C 1.537 178.097 176.600 -0.066 0.000 1.048 176 K CA 1.411 57.635 56.287 -0.105 0.000 0.933 176 K CB -0.048 32.444 32.500 -0.014 0.000 0.721 176 K HN 0.311 nan 8.250 nan 0.000 0.447 177 E N 0.420 120.591 120.200 -0.049 0.000 2.209 177 E HA -0.151 4.199 4.350 0.000 0.000 0.196 177 E C 1.699 178.279 176.600 -0.034 0.000 0.993 177 E CA 1.952 58.341 56.400 -0.017 0.000 0.819 177 E CB 0.033 29.738 29.700 0.007 0.000 0.745 177 E HN 0.741 nan 8.360 nan 0.000 0.477 178 T N -2.200 112.303 114.554 -0.085 0.000 3.056 178 T HA 0.132 4.482 4.350 0.000 0.000 0.243 178 T C 1.912 176.507 174.700 -0.173 0.000 0.995 178 T CA -0.230 61.798 62.100 -0.119 0.000 1.091 178 T CB -0.218 68.617 68.868 -0.055 0.000 0.990 178 T HN -0.007 nan 8.240 nan 0.000 0.464 179 L N 0.607 121.704 121.223 -0.209 0.000 2.156 179 L HA 0.148 4.488 4.340 0.000 0.000 0.208 179 L C 2.447 179.357 176.870 0.066 0.000 1.095 179 L CA 1.094 55.861 54.840 -0.121 0.000 0.770 179 L CB -0.452 41.380 42.059 -0.377 0.000 0.914 179 L HN 0.281 nan 8.230 nan 0.000 0.439 180 Q N -0.172 119.648 119.800 0.033 0.000 2.222 180 Q HA 0.105 4.445 4.340 0.000 0.000 0.206 180 Q C 0.332 176.436 176.000 0.172 0.000 0.877 180 Q CA -0.144 55.747 55.803 0.147 0.000 0.958 180 Q CB 0.578 29.388 28.738 0.120 0.000 1.075 180 Q HN 0.275 nan 8.270 nan 0.000 0.483 181 R N 0.231 120.831 120.500 0.167 0.000 2.536 181 R HA 0.347 4.688 4.340 0.000 0.000 0.279 181 R C -0.952 175.526 176.300 0.297 0.000 1.001 181 R CA -0.023 56.179 56.100 0.171 0.000 1.027 181 R CB 1.247 31.600 30.300 0.088 0.000 1.096 181 R HN -0.173 nan 8.270 nan 0.000 0.502 182 T N 2.966 117.673 114.554 0.255 0.000 2.815 182 T HA 0.237 4.587 4.350 0.000 0.000 0.289 182 T C -1.463 173.411 174.700 0.290 0.000 1.000 182 T CA -0.748 61.536 62.100 0.306 0.000 0.958 182 T CB 1.043 70.042 68.868 0.218 0.000 0.944 182 T HN 0.464 nan 8.240 nan 0.000 0.442 183 D N 2.906 123.528 120.400 0.371 0.000 2.427 183 D HA 0.477 5.117 4.640 0.000 0.000 0.226 183 D C 0.159 176.614 176.300 0.259 0.000 1.076 183 D CA -0.311 53.856 54.000 0.278 0.000 0.849 183 D CB 1.449 42.409 40.800 0.266 0.000 1.052 183 D HN 0.642 nan 8.370 nan 0.000 0.515 184 A N 4.333 127.266 122.820 0.187 0.000 2.445 184 A HA 0.385 4.706 4.320 0.000 0.000 0.242 184 A C -2.068 175.541 177.584 0.042 0.000 1.075 184 A CA -0.908 51.194 52.037 0.108 0.000 0.777 184 A CB -0.056 19.015 19.000 0.119 0.000 1.013 184 A HN 0.317 nan 8.150 nan 0.000 0.493 185 P HA 0.217 nan 4.420 nan 0.000 0.271 185 P C -1.033 176.324 177.300 0.095 0.000 1.216 185 P CA -0.139 62.993 63.100 0.053 0.000 0.776 185 P CB 0.617 32.235 31.700 -0.137 0.000 0.881 186 K N 1.618 122.111 120.400 0.156 0.000 2.211 186 K HA 0.458 4.778 4.320 0.000 0.000 0.275 186 K C 0.461 177.178 176.600 0.194 0.000 1.024 186 K CA -0.205 56.164 56.287 0.137 0.000 0.887 186 K CB 0.563 33.132 32.500 0.116 0.000 1.084 186 K HN 0.469 nan 8.250 nan 0.000 0.463 187 T N 0.126 114.783 114.554 0.172 0.000 2.932 187 T HA 0.701 5.051 4.350 0.000 0.000 0.289 187 T C -0.543 174.333 174.700 0.294 0.000 1.039 187 T CA -0.800 61.431 62.100 0.218 0.000 1.024 187 T CB 1.325 70.260 68.868 0.112 0.000 1.090 187 T HN 0.771 nan 8.240 nan 0.000 0.496 188 H N -0.003 119.175 119.070 0.180 0.000 2.987 188 H HA 0.484 5.040 4.556 -0.000 0.000 0.316 188 H C -2.102 173.417 175.328 0.319 0.000 1.380 188 H CA -1.189 54.968 56.048 0.182 0.000 1.160 188 H CB 0.962 30.788 29.762 0.106 0.000 1.865 188 H HN 0.709 nan 8.280 nan 0.000 0.521 189 M N 1.489 121.273 119.600 0.307 0.000 2.662 189 M HA 0.456 4.936 4.480 0.000 0.000 0.310 189 M C -0.451 176.169 176.300 0.533 0.000 1.204 189 M CA -0.763 54.776 55.300 0.399 0.000 0.891 189 M CB 2.648 35.601 32.600 0.589 0.000 1.732 189 M HN 0.832 nan 8.290 nan 0.000 0.467 190 T N -2.416 112.383 114.554 0.408 0.000 2.907 190 T HA 0.532 4.882 4.350 0.000 0.000 0.292 190 T C -1.180 173.540 174.700 0.033 0.000 1.043 190 T CA -0.732 61.557 62.100 0.315 0.000 1.003 190 T CB 1.850 70.871 68.868 0.256 0.000 1.084 190 T HN 0.728 nan 8.240 nan 0.000 0.483 191 H N 1.074 120.009 119.070 -0.225 0.000 2.689 191 H HA 0.471 5.027 4.556 0.000 0.000 0.346 191 H C -1.836 173.387 175.328 -0.173 0.000 1.037 191 H CA -0.359 55.391 56.048 -0.496 0.000 1.234 191 H CB 1.610 30.659 29.762 -1.189 0.000 1.572 191 H HN 0.955 nan 8.280 nan 0.000 0.524 192 H N 3.089 121.916 119.070 -0.406 0.000 2.840 192 H HA 0.529 5.085 4.556 -0.000 0.000 0.340 192 H C -1.286 173.881 175.328 -0.268 0.000 1.004 192 H CA -0.195 55.731 56.048 -0.202 0.000 1.288 192 H CB 1.195 30.862 29.762 -0.159 0.000 1.607 192 H HN 0.770 nan 8.280 nan 0.000 0.522 193 A N 3.929 126.393 122.820 -0.593 0.000 2.454 193 A HA 0.352 4.672 4.320 0.000 0.000 0.260 193 A C 1.223 178.454 177.584 -0.588 0.000 1.106 193 A CA 0.193 51.950 52.037 -0.467 0.000 0.780 193 A CB -0.184 18.660 19.000 -0.260 0.000 1.044 193 A HN 0.905 nan 8.150 nan 0.000 0.498 194 V N 0.912 120.608 119.914 -0.364 0.000 3.471 194 V HA 0.289 4.409 4.120 0.000 0.000 0.258 194 V C 0.711 176.700 176.094 -0.175 0.000 1.192 194 V CA 1.264 63.424 62.300 -0.234 0.000 1.116 194 V CB -1.482 30.238 31.823 -0.171 0.000 0.792 194 V HN 1.300 nan 8.190 nan 0.000 0.459 195 S N 0.394 115.979 115.700 -0.191 0.000 2.815 195 S HA 0.285 4.755 4.470 0.000 0.000 0.296 195 S C 0.037 174.596 174.600 -0.067 0.000 1.224 195 S CA 0.199 58.335 58.200 -0.106 0.000 0.938 195 S CB 1.007 64.136 63.200 -0.119 0.000 1.285 195 S HN 0.402 nan 8.310 nan 0.000 0.549 196 D N 0.087 120.525 120.400 0.064 0.000 2.339 196 D HA 0.041 4.681 4.640 0.000 0.000 0.217 196 D C 0.877 177.261 176.300 0.140 0.000 1.050 196 D CA 0.578 54.626 54.000 0.078 0.000 0.856 196 D CB -0.514 40.333 40.800 0.077 0.000 0.922 196 D HN 0.824 nan 8.370 nan 0.000 0.518 197 H N -1.737 117.303 119.070 -0.050 0.000 3.297 197 H HA 0.478 5.034 4.556 0.000 0.000 0.254 197 H C -0.735 174.556 175.328 -0.061 0.000 1.192 197 H CA -0.461 55.562 56.048 -0.043 0.000 1.058 197 H CB 0.036 29.779 29.762 -0.031 0.000 1.777 197 H HN 0.107 nan 8.280 nan 0.000 0.696 198 E N 0.726 120.690 120.200 -0.393 0.000 2.343 198 E HA 0.713 5.063 4.350 0.000 0.000 0.278 198 E C -1.634 174.772 176.600 -0.323 0.000 0.910 198 E CA -0.813 55.359 56.400 -0.380 0.000 0.757 198 E CB 2.715 32.110 29.700 -0.509 0.000 1.218 198 E HN 0.433 nan 8.360 nan 0.000 0.435 199 A N 1.931 124.538 122.820 -0.354 0.000 2.515 199 A HA 0.670 4.990 4.320 0.000 0.000 0.298 199 A C -0.947 176.309 177.584 -0.546 0.000 1.059 199 A CA -0.665 51.087 52.037 -0.476 0.000 0.698 199 A CB 2.007 20.645 19.000 -0.604 0.000 1.289 199 A HN 0.428 nan 8.150 nan 0.000 0.404 200 T N 1.933 116.172 114.554 -0.526 0.000 2.767 200 T HA 0.527 4.877 4.350 0.000 0.000 0.288 200 T C -0.684 173.681 174.700 -0.560 0.000 0.963 200 T CA 0.015 61.840 62.100 -0.459 0.000 1.019 200 T CB 0.326 69.028 68.868 -0.276 0.000 0.923 200 T HN 0.334 nan 8.240 nan 0.000 0.468 201 L N 3.673 124.553 121.223 -0.571 0.000 2.305 201 L HA 0.544 4.884 4.340 0.000 0.000 0.284 201 L C 0.238 176.975 176.870 -0.222 0.000 1.013 201 L CA -0.275 54.286 54.840 -0.464 0.000 0.819 201 L CB 1.318 42.983 42.059 -0.657 0.000 1.227 201 L HN 0.490 nan 8.230 nan 0.000 0.417 202 R N 2.754 123.255 120.500 0.003 0.000 2.437 202 R HA 0.571 4.911 4.340 0.000 0.000 0.310 202 R C -1.363 175.073 176.300 0.227 0.000 0.955 202 R CA -0.428 55.702 56.100 0.050 0.000 0.851 202 R CB 1.436 31.564 30.300 -0.287 0.000 1.161 202 R HN 0.701 nan 8.270 nan 0.000 0.446 203 c N 6.297 125.072 118.600 0.292 0.000 2.273 203 c HA 0.570 5.140 4.570 0.000 0.000 0.328 203 c C -1.065 173.022 174.090 -0.005 0.000 1.275 203 c CA -0.591 55.810 56.329 0.120 0.000 1.704 203 c CB -0.440 41.975 42.510 -0.158 0.000 2.326 203 c HN 0.889 nan 8.230 nan 0.000 0.517 204 W N 4.119 125.375 121.300 -0.073 0.000 2.551 204 W HA 0.627 5.287 4.660 -0.000 0.000 0.330 204 W C -0.076 176.485 176.519 0.069 0.000 1.063 204 W CA -0.402 56.938 57.345 -0.009 0.000 1.222 204 W CB 1.517 30.829 29.460 -0.246 0.000 1.349 204 W HN 0.897 nan 8.180 nan 0.000 0.536 205 A N 4.508 127.593 122.820 0.441 0.000 2.332 205 A HA 0.862 5.182 4.320 0.000 0.000 0.300 205 A C -1.385 176.559 177.584 0.600 0.000 1.153 205 A CA -0.542 51.710 52.037 0.359 0.000 0.764 205 A CB 0.518 19.582 19.000 0.106 0.000 1.174 205 A HN 0.688 nan 8.150 nan 0.000 0.467 206 L N 1.172 122.697 121.223 0.504 0.000 2.333 206 L HA 0.629 4.969 4.340 0.000 0.000 0.263 206 L C 0.983 178.032 176.870 0.298 0.000 1.014 206 L CA -0.836 54.245 54.840 0.402 0.000 0.820 206 L CB 2.009 44.237 42.059 0.283 0.000 1.352 206 L HN 0.895 nan 8.230 nan 0.000 0.421 207 S N 1.249 117.018 115.700 0.115 0.000 3.614 207 S HA -0.213 4.257 4.470 0.000 0.000 0.360 207 S C -0.340 174.337 174.600 0.129 0.000 1.023 207 S CA 0.751 58.984 58.200 0.054 0.000 1.114 207 S CB -1.230 62.013 63.200 0.071 0.000 0.907 207 S HN 0.484 nan 8.310 nan 0.000 0.470 208 F N -0.464 119.561 119.950 0.124 0.000 2.483 208 F HA 0.859 5.386 4.527 -0.000 0.000 0.329 208 F C -0.587 175.419 175.800 0.343 0.000 1.064 208 F CA -1.483 56.570 58.000 0.087 0.000 0.986 208 F CB 0.687 39.552 39.000 -0.225 0.000 1.218 208 F HN 0.137 nan 8.300 nan 0.000 0.484 209 Y N 2.295 122.880 120.300 0.476 0.000 2.480 209 Y HA 0.449 4.999 4.550 -0.000 0.000 0.329 209 Y C -2.919 173.286 175.900 0.509 0.000 1.127 209 Y CA -2.239 56.152 58.100 0.485 0.000 1.037 209 Y CB 2.230 40.884 38.460 0.323 0.000 1.320 209 Y HN 0.554 nan 8.280 nan 0.000 0.446 210 P HA 0.174 nan 4.420 nan 0.000 0.277 210 P C -0.059 177.197 177.300 -0.075 0.000 1.276 210 P CA 0.532 63.190 63.100 -0.736 0.000 0.788 210 P CB 0.936 32.272 31.700 -0.607 0.000 1.114 211 A N -0.753 121.819 122.820 -0.414 0.000 1.969 211 A HA -0.125 4.196 4.320 0.000 0.000 0.218 211 A C 1.165 178.736 177.584 -0.022 0.000 1.169 211 A CA 1.110 52.873 52.037 -0.456 0.000 0.635 211 A CB -1.144 17.142 19.000 -1.190 0.000 0.810 211 A HN 0.601 nan 8.150 nan 0.000 0.445 212 E N -0.064 120.073 120.200 -0.106 0.000 2.480 212 E HA 0.357 4.707 4.350 0.000 0.000 0.258 212 E C -0.507 176.074 176.600 -0.031 0.000 0.984 212 E CA 0.512 56.858 56.400 -0.090 0.000 0.930 212 E CB -0.052 29.559 29.700 -0.148 0.000 0.936 212 E HN 0.427 nan 8.360 nan 0.000 0.466 213 I N 2.735 123.272 120.570 -0.055 0.000 2.947 213 I HA 0.310 4.480 4.170 0.000 0.000 0.301 213 I C -1.425 174.634 176.117 -0.097 0.000 1.453 213 I CA -0.357 60.887 61.300 -0.094 0.000 0.984 213 I CB 2.217 40.033 38.000 -0.305 0.000 1.333 213 I HN 0.447 nan 8.210 nan 0.000 0.475 214 T N 6.580 121.076 114.554 -0.096 0.000 2.840 214 T HA 0.562 4.912 4.350 0.000 0.000 0.287 214 T C -1.144 173.509 174.700 -0.078 0.000 0.991 214 T CA -0.452 61.603 62.100 -0.074 0.000 0.964 214 T CB 1.224 70.059 68.868 -0.056 0.000 0.954 214 T HN 0.183 nan 8.240 nan 0.000 0.438 215 L N 3.573 124.753 121.223 -0.073 0.000 2.349 215 L HA 0.679 5.019 4.340 0.000 0.000 0.278 215 L C 0.029 176.868 176.870 -0.053 0.000 0.996 215 L CA -0.336 54.455 54.840 -0.082 0.000 0.825 215 L CB 1.643 43.650 42.059 -0.086 0.000 1.243 215 L HN 0.705 nan 8.230 nan 0.000 0.412 216 T N 1.246 115.763 114.554 -0.062 0.000 2.883 216 T HA 0.510 4.860 4.350 0.000 0.000 0.301 216 T C -1.365 173.334 174.700 -0.001 0.000 1.158 216 T CA -0.490 61.619 62.100 0.015 0.000 1.007 216 T CB 1.903 70.791 68.868 0.033 0.000 1.186 216 T HN 0.367 nan 8.240 nan 0.000 0.499 217 W N 1.284 122.668 121.300 0.139 0.000 2.666 217 W HA 0.645 5.305 4.660 0.000 0.000 0.334 217 W C -0.029 176.600 176.519 0.184 0.000 1.051 217 W CA -0.506 56.956 57.345 0.195 0.000 1.224 217 W CB 1.586 31.153 29.460 0.179 0.000 1.405 217 W HN 0.434 nan 8.180 nan 0.000 0.513 218 Q N 2.067 122.188 119.800 0.535 0.000 2.423 218 Q HA 0.504 4.844 4.340 0.000 0.000 0.278 218 Q C -1.006 175.107 176.000 0.188 0.000 1.097 218 Q CA -1.328 54.646 55.803 0.284 0.000 0.809 218 Q CB 3.193 32.051 28.738 0.199 0.000 1.391 218 Q HN 0.373 nan 8.270 nan 0.000 0.428 219 R N 1.513 121.989 120.500 -0.039 0.000 2.409 219 R HA 0.196 4.536 4.340 0.000 0.000 0.313 219 R C -1.098 175.108 176.300 -0.157 0.000 0.953 219 R CA -0.137 55.760 56.100 -0.337 0.000 0.849 219 R CB 0.624 30.597 30.300 -0.546 0.000 1.171 219 R HN 0.664 nan 8.270 nan 0.000 0.458 220 D N 3.374 123.705 120.400 -0.114 0.000 2.911 220 D HA -0.182 4.458 4.640 0.000 0.000 0.227 220 D C 0.768 177.064 176.300 -0.007 0.000 1.164 220 D CA 1.996 55.970 54.000 -0.044 0.000 0.782 220 D CB -1.055 39.712 40.800 -0.056 0.000 1.094 220 D HN 1.057 nan 8.370 nan 0.000 0.425 221 G N -0.872 107.944 108.800 0.027 0.000 2.179 221 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 221 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 221 G C 0.075 174.970 174.900 -0.007 0.000 0.977 221 G CA 0.603 45.721 45.100 0.030 0.000 0.641 221 G HN 0.477 nan 8.290 nan 0.000 0.533 222 E N 1.297 121.491 120.200 -0.010 0.000 2.231 222 E HA 0.456 4.806 4.350 0.000 0.000 0.277 222 E C -0.132 176.472 176.600 0.007 0.000 0.999 222 E CA -0.730 55.662 56.400 -0.013 0.000 0.827 222 E CB 1.001 30.691 29.700 -0.017 0.000 1.101 222 E HN 0.275 nan 8.360 nan 0.000 0.393 223 D N 2.045 122.447 120.400 0.004 0.000 2.423 223 D HA -0.056 4.584 4.640 0.000 0.000 0.238 223 D C 0.097 176.432 176.300 0.057 0.000 1.142 223 D CA 0.604 54.622 54.000 0.031 0.000 0.884 223 D CB 0.957 41.762 40.800 0.009 0.000 1.199 223 D HN 0.312 nan 8.370 nan 0.000 0.438 224 Q N 0.394 120.258 119.800 0.106 0.000 2.155 224 Q HA 0.049 4.389 4.340 0.000 0.000 0.273 224 Q C 1.228 177.291 176.000 0.106 0.000 0.857 224 Q CA -0.167 55.706 55.803 0.116 0.000 1.116 224 Q CB 0.246 29.098 28.738 0.190 0.000 1.209 224 Q HN 0.586 nan 8.270 nan 0.000 0.460 225 T N -2.119 112.481 114.554 0.077 0.000 2.624 225 T HA -0.321 4.029 4.350 0.000 0.000 0.268 225 T C 1.470 176.197 174.700 0.046 0.000 1.041 225 T CA 1.773 63.909 62.100 0.059 0.000 1.159 225 T CB -0.140 68.748 68.868 0.033 0.000 0.863 225 T HN 0.447 nan 8.240 nan 0.000 0.434 226 Q N 0.684 120.505 119.800 0.035 0.000 2.369 226 Q HA -0.014 4.326 4.340 0.000 0.000 0.206 226 Q C 1.262 177.276 176.000 0.024 0.000 0.963 226 Q CA 1.028 56.845 55.803 0.023 0.000 0.894 226 Q CB 0.083 28.831 28.738 0.017 0.000 0.965 226 Q HN 0.649 nan 8.270 nan 0.000 0.475 227 D N -0.063 120.359 120.400 0.036 0.000 2.395 227 D HA 0.064 4.704 4.640 0.000 0.000 0.213 227 D C -0.305 176.007 176.300 0.019 0.000 1.110 227 D CA 0.296 54.310 54.000 0.024 0.000 0.835 227 D CB 0.819 41.639 40.800 0.034 0.000 0.965 227 D HN 0.008 nan 8.370 nan 0.000 0.505 228 T N 0.871 115.455 114.554 0.050 0.000 2.794 228 T HA 0.220 4.570 4.350 0.000 0.000 0.280 228 T C -0.029 174.705 174.700 0.057 0.000 0.987 228 T CA -0.546 61.600 62.100 0.077 0.000 0.993 228 T CB 2.490 71.461 68.868 0.171 0.000 0.939 228 T HN -0.042 nan 8.240 nan 0.000 0.449 229 E N 3.049 123.291 120.200 0.070 0.000 2.115 229 E HA 0.451 4.801 4.350 0.000 0.000 0.282 229 E C -1.273 175.320 176.600 -0.012 0.000 0.987 229 E CA -0.732 55.692 56.400 0.040 0.000 0.797 229 E CB 0.513 30.276 29.700 0.105 0.000 1.086 229 E HN 0.318 nan 8.360 nan 0.000 0.397 230 L N 6.444 127.592 121.223 -0.125 0.000 2.356 230 L HA 0.386 4.726 4.340 0.000 0.000 0.277 230 L C -0.903 175.737 176.870 -0.384 0.000 0.996 230 L CA -0.875 53.831 54.840 -0.223 0.000 0.822 230 L CB 1.656 43.653 42.059 -0.103 0.000 1.256 230 L HN 0.483 nan 8.230 nan 0.000 0.413 231 V N 1.459 120.973 119.914 -0.666 0.000 2.863 231 V HA 0.553 4.673 4.120 0.000 0.000 0.307 231 V C 0.189 176.074 176.094 -0.348 0.000 1.061 231 V CA -0.838 61.099 62.300 -0.605 0.000 1.024 231 V CB 1.401 32.646 31.823 -0.963 0.000 1.049 231 V HN 0.915 nan 8.190 nan 0.000 0.471 232 E N 1.442 121.504 120.200 -0.230 0.000 2.392 232 E HA 0.134 4.484 4.350 0.000 0.000 0.264 232 E C -0.135 176.416 176.600 -0.081 0.000 1.024 232 E CA -0.372 55.951 56.400 -0.128 0.000 0.903 232 E CB 0.656 30.301 29.700 -0.091 0.000 0.963 232 E HN 0.874 nan 8.360 nan 0.000 0.432 233 T N 5.051 119.595 114.554 -0.018 0.000 2.908 233 T HA 0.066 4.416 4.350 0.000 0.000 0.301 233 T C 0.037 174.808 174.700 0.117 0.000 1.019 233 T CA 0.196 62.350 62.100 0.090 0.000 1.152 233 T CB 0.090 69.019 68.868 0.102 0.000 0.966 233 T HN 0.460 nan 8.240 nan 0.000 0.540 234 R N 3.373 123.983 120.500 0.182 0.000 2.807 234 R HA 0.597 4.937 4.340 0.000 0.000 0.276 234 R C -3.226 173.199 176.300 0.209 0.000 0.979 234 R CA -2.492 53.713 56.100 0.175 0.000 0.928 234 R CB 1.471 31.831 30.300 0.099 0.000 1.191 234 R HN 0.275 nan 8.270 nan 0.000 0.471 235 P HA 0.096 nan 4.420 nan 0.000 0.280 235 P C -0.113 177.083 177.300 -0.173 0.000 1.244 235 P CA -0.173 62.808 63.100 -0.199 0.000 0.784 235 P CB 1.759 33.388 31.700 -0.118 0.000 0.913 236 A N 3.202 125.857 122.820 -0.275 0.000 2.067 236 A HA 0.296 4.616 4.320 0.000 0.000 0.217 236 A C 1.679 179.186 177.584 -0.127 0.000 1.156 236 A CA 1.405 53.352 52.037 -0.150 0.000 0.683 236 A CB -1.171 17.736 19.000 -0.155 0.000 0.808 236 A HN 0.691 nan 8.150 nan 0.000 0.455 237 G N -0.086 108.610 108.800 -0.174 0.000 2.213 237 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 237 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 237 G C 0.338 175.170 174.900 -0.114 0.000 0.992 237 G CA 0.760 45.789 45.100 -0.119 0.000 0.632 237 G HN 0.813 nan 8.290 nan 0.000 0.511 238 D N -0.120 120.200 120.400 -0.134 0.000 2.440 238 D HA 0.447 5.087 4.640 0.000 0.000 0.216 238 D C 1.633 177.860 176.300 -0.121 0.000 1.150 238 D CA 0.500 54.437 54.000 -0.105 0.000 0.832 238 D CB -0.224 40.527 40.800 -0.082 0.000 0.992 238 D HN 1.576 nan 8.370 nan 0.000 0.502 239 G N 0.077 108.770 108.800 -0.177 0.000 2.195 239 G HA2 -0.237 3.723 3.960 0.000 0.000 0.224 239 G HA3 -0.237 3.723 3.960 0.000 0.000 0.224 239 G C 0.470 175.246 174.900 -0.208 0.000 0.990 239 G CA 0.352 45.352 45.100 -0.166 0.000 0.639 239 G HN 0.810 nan 8.290 nan 0.000 0.514 240 T N -1.591 112.781 114.554 -0.303 0.000 2.938 240 T HA 0.832 5.182 4.350 0.000 0.000 0.285 240 T C -0.236 174.025 174.700 -0.732 0.000 1.028 240 T CA -0.846 61.090 62.100 -0.273 0.000 1.005 240 T CB 2.313 71.107 68.868 -0.123 0.000 1.157 240 T HN 0.404 nan 8.240 nan 0.000 0.550 241 F N -0.268 119.400 119.950 -0.469 0.000 2.631 241 F HA 0.646 5.173 4.527 -0.000 0.000 0.328 241 F C 0.340 175.570 175.800 -0.950 0.000 1.067 241 F CA -0.951 56.639 58.000 -0.684 0.000 0.969 241 F CB 2.366 40.930 39.000 -0.726 0.000 1.332 241 F HN 0.599 nan 8.300 nan 0.000 0.490 242 Q N 0.815 120.507 119.800 -0.180 0.000 2.456 242 Q HA 0.669 5.009 4.340 0.000 0.000 0.283 242 Q C -1.529 174.721 176.000 0.416 0.000 1.084 242 Q CA -1.358 54.574 55.803 0.215 0.000 0.801 242 Q CB 3.821 32.731 28.738 0.286 0.000 1.434 242 Q HN 0.530 nan 8.270 nan 0.000 0.419 243 K N 1.088 121.782 120.400 0.489 0.000 2.610 243 K HA 0.455 4.775 4.320 0.000 0.000 0.278 243 K C -2.069 174.623 176.600 0.153 0.000 0.964 243 K CA -0.591 55.830 56.287 0.223 0.000 0.859 243 K CB 1.861 34.492 32.500 0.219 0.000 1.434 243 K HN 0.771 nan 8.250 nan 0.000 0.410 244 W N 0.920 122.110 121.300 -0.182 0.000 3.118 244 W HA 0.820 5.480 4.660 -0.000 0.000 0.328 244 W C -1.984 174.403 176.519 -0.219 0.000 1.239 244 W CA -1.048 56.065 57.345 -0.386 0.000 1.176 244 W CB 1.335 30.162 29.460 -1.056 0.000 1.433 244 W HN 0.692 nan 8.180 nan 0.000 0.562 245 A N 1.338 124.360 122.820 0.336 0.000 2.422 245 A HA 0.899 5.219 4.320 0.000 0.000 0.302 245 A C -1.412 176.557 177.584 0.642 0.000 1.041 245 A CA -0.442 51.831 52.037 0.392 0.000 0.708 245 A CB 1.392 20.551 19.000 0.265 0.000 1.257 245 A HN 1.391 nan 8.150 nan 0.000 0.414 246 A N 0.928 124.041 122.820 0.489 0.000 2.454 246 A HA 0.894 5.214 4.320 0.000 0.000 0.302 246 A C -0.591 176.909 177.584 -0.140 0.000 1.079 246 A CA -0.153 51.982 52.037 0.164 0.000 0.731 246 A CB 1.579 20.629 19.000 0.083 0.000 1.299 246 A HN 2.260 nan 8.150 nan 0.000 0.413 247 V N -1.032 118.576 119.914 -0.511 0.000 2.888 247 V HA 0.785 4.905 4.120 0.000 0.000 0.309 247 V C -0.733 175.034 176.094 -0.545 0.000 1.114 247 V CA -0.838 61.142 62.300 -0.532 0.000 0.940 247 V CB 1.259 32.621 31.823 -0.768 0.000 1.021 247 V HN 0.739 nan 8.190 nan 0.000 0.426 248 V N 4.023 123.705 119.914 -0.387 0.000 2.383 248 V HA 0.530 4.650 4.120 0.000 0.000 0.275 248 V C 0.111 175.962 176.094 -0.406 0.000 1.036 248 V CA -0.286 61.794 62.300 -0.367 0.000 0.889 248 V CB 1.291 32.971 31.823 -0.239 0.000 0.985 248 V HN 0.765 nan 8.190 nan 0.000 0.459 249 V N 7.442 127.062 119.914 -0.490 0.000 2.581 249 V HA 0.419 4.539 4.120 0.000 0.000 0.303 249 V C -2.397 173.551 176.094 -0.243 0.000 1.041 249 V CA -2.297 59.734 62.300 -0.448 0.000 0.907 249 V CB 2.151 33.559 31.823 -0.691 0.000 0.994 249 V HN 0.703 nan 8.190 nan 0.000 0.442 250 P HA 0.154 nan 4.420 nan 0.000 0.271 250 P C -0.274 177.006 177.300 -0.033 0.000 1.226 250 P CA 0.045 63.115 63.100 -0.050 0.000 0.765 250 P CB 0.374 32.090 31.700 0.027 0.000 0.835 251 S N 2.837 118.514 115.700 -0.039 0.000 2.626 251 S HA 0.263 4.733 4.470 0.000 0.000 0.303 251 S C 1.589 176.211 174.600 0.037 0.000 1.256 251 S CA 1.194 59.394 58.200 -0.001 0.000 1.069 251 S CB -0.668 62.538 63.200 0.010 0.000 0.807 251 S HN 0.901 nan 8.310 nan 0.000 0.500 252 G N 3.011 111.843 108.800 0.054 0.000 2.253 252 G HA2 -0.201 3.759 3.960 0.000 0.000 0.209 252 G HA3 -0.201 3.759 3.960 0.000 0.000 0.209 252 G C 0.364 175.319 174.900 0.092 0.000 0.997 252 G CA -0.041 45.101 45.100 0.069 0.000 0.640 252 G HN 0.631 nan 8.290 nan 0.000 0.496 253 Q N -0.054 119.812 119.800 0.109 0.000 2.198 253 Q HA 0.320 4.660 4.340 0.000 0.000 0.209 253 Q C 1.644 177.799 176.000 0.258 0.000 0.848 253 Q CA 0.165 56.071 55.803 0.171 0.000 0.974 253 Q CB 0.385 29.245 28.738 0.204 0.000 1.115 253 Q HN 0.532 nan 8.270 nan 0.000 0.494 254 E N 1.799 122.114 120.200 0.192 0.000 2.114 254 E HA -0.290 4.060 4.350 0.000 0.000 0.199 254 E C 1.812 178.619 176.600 0.345 0.000 1.008 254 E CA 1.898 58.434 56.400 0.226 0.000 0.810 254 E CB -0.106 29.722 29.700 0.215 0.000 0.739 254 E HN 0.492 nan 8.360 nan 0.000 0.456 255 Q N 0.297 120.263 119.800 0.276 0.000 2.439 255 Q HA -0.103 4.237 4.340 0.000 0.000 0.211 255 Q C 1.568 177.695 176.000 0.212 0.000 0.978 255 Q CA 1.017 56.962 55.803 0.237 0.000 0.897 255 Q CB -0.083 28.753 28.738 0.164 0.000 0.956 255 Q HN 0.184 nan 8.270 nan 0.000 0.483 256 R N -0.602 120.028 120.500 0.217 0.000 2.240 256 R HA 0.079 4.419 4.340 0.000 0.000 0.203 256 R C -0.236 176.069 176.300 0.009 0.000 1.011 256 R CA 0.276 56.411 56.100 0.059 0.000 1.007 256 R CB 0.208 30.458 30.300 -0.083 0.000 0.911 256 R HN 0.240 nan 8.270 nan 0.000 0.468 257 Y N 0.533 120.944 120.300 0.185 0.000 2.334 257 Y HA 0.238 4.787 4.550 -0.000 0.000 0.328 257 Y C 0.608 176.766 175.900 0.430 0.000 1.130 257 Y CA -0.686 57.594 58.100 0.301 0.000 1.163 257 Y CB 1.747 40.331 38.460 0.207 0.000 1.207 257 Y HN -0.125 nan 8.280 nan 0.000 0.471 258 T N -1.032 113.879 114.554 0.595 0.000 2.893 258 T HA 0.454 4.804 4.350 0.000 0.000 0.293 258 T C -1.073 173.614 174.700 -0.021 0.000 1.027 258 T CA -0.866 61.389 62.100 0.259 0.000 0.988 258 T CB 1.030 69.953 68.868 0.091 0.000 1.043 258 T HN 0.801 nan 8.240 nan 0.000 0.461 259 c N 4.235 122.503 118.600 -0.554 0.000 2.319 259 c HA 0.610 5.180 4.570 0.000 0.000 0.335 259 c C -0.334 173.374 174.090 -0.635 0.000 1.274 259 c CA -0.328 55.456 56.329 -0.910 0.000 1.806 259 c CB -0.749 41.045 42.510 -1.193 0.000 2.329 259 c HN 0.996 nan 8.230 nan 0.000 0.524 260 H N 4.129 123.025 119.070 -0.289 0.000 2.489 260 H HA 0.562 5.118 4.556 -0.000 0.000 0.343 260 H C -0.844 174.393 175.328 -0.153 0.000 1.086 260 H CA -0.332 55.621 56.048 -0.158 0.000 1.198 260 H CB 1.892 31.597 29.762 -0.095 0.000 1.490 260 H HN 0.523 nan 8.280 nan 0.000 0.504 261 V N 3.751 123.641 119.914 -0.040 0.000 2.487 261 V HA 0.239 4.359 4.120 0.000 0.000 0.298 261 V C -0.290 175.790 176.094 -0.024 0.000 1.028 261 V CA -0.795 61.470 62.300 -0.058 0.000 0.860 261 V CB 2.055 33.827 31.823 -0.085 0.000 0.991 261 V HN 0.721 nan 8.190 nan 0.000 0.427 262 Q N 2.976 122.758 119.800 -0.030 0.000 2.330 262 Q HA 0.677 5.018 4.340 0.000 0.000 0.269 262 Q C -1.351 174.652 176.000 0.005 0.000 1.022 262 Q CA -0.647 55.148 55.803 -0.014 0.000 0.796 262 Q CB 2.718 31.440 28.738 -0.028 0.000 1.271 262 Q HN 0.892 nan 8.270 nan 0.000 0.450 263 H N -0.090 118.924 119.070 -0.094 0.000 3.079 263 H HA 0.058 4.614 4.556 -0.000 0.000 0.356 263 H C 0.004 175.302 175.328 -0.049 0.000 1.221 263 H CA -0.357 55.628 56.048 -0.104 0.000 1.185 263 H CB 1.658 31.334 29.762 -0.144 0.000 1.882 263 H HN 0.719 nan 8.280 nan 0.000 0.543 264 E N 2.217 122.056 120.200 -0.602 0.000 2.209 264 E HA -0.102 4.248 4.350 0.000 0.000 0.196 264 E C 1.380 177.944 176.600 -0.059 0.000 0.993 264 E CA 1.395 57.617 56.400 -0.296 0.000 0.819 264 E CB -0.286 29.216 29.700 -0.330 0.000 0.745 264 E HN 0.790 nan 8.360 nan 0.000 0.477 265 G N 0.398 109.299 108.800 0.168 0.000 2.920 265 G HA2 0.061 4.021 3.960 0.000 0.000 0.208 265 G HA3 0.061 4.021 3.960 0.000 0.000 0.208 265 G C 0.430 175.444 174.900 0.190 0.000 1.159 265 G CA -0.241 45.024 45.100 0.275 0.000 0.784 265 G HN 0.067 nan 8.290 nan 0.000 0.535 266 L N 1.363 122.679 121.223 0.155 0.000 2.289 266 L HA 0.277 4.617 4.340 0.000 0.000 0.285 266 L C -0.749 176.154 176.870 0.055 0.000 1.049 266 L CA -1.823 53.072 54.840 0.092 0.000 0.804 266 L CB 2.047 44.152 42.059 0.078 0.000 1.195 266 L HN -0.051 nan 8.230 nan 0.000 0.428 267 P HA -0.071 nan 4.420 nan 0.000 0.222 267 P C -0.344 176.970 177.300 0.022 0.000 1.147 267 P CA 1.134 64.253 63.100 0.031 0.000 0.790 267 P CB 0.447 32.164 31.700 0.029 0.000 0.780 268 K N -1.071 119.342 120.400 0.023 0.000 2.568 268 K HA 0.439 4.759 4.320 0.000 0.000 0.273 268 K C -3.022 173.589 176.600 0.019 0.000 0.951 268 K CA -2.085 54.212 56.287 0.017 0.000 0.854 268 K CB 1.525 34.035 32.500 0.015 0.000 1.424 268 K HN -0.293 nan 8.250 nan 0.000 0.427 269 P HA 0.067 nan 4.420 nan 0.000 0.266 269 P C -0.901 176.409 177.300 0.016 0.000 1.195 269 P CA -0.045 63.068 63.100 0.022 0.000 0.768 269 P CB 0.471 32.190 31.700 0.033 0.000 0.838 270 L N 2.264 123.486 121.223 -0.002 0.000 2.343 270 L HA 0.458 4.798 4.340 0.000 0.000 0.275 270 L C 0.350 177.165 176.870 -0.092 0.000 1.056 270 L CA -0.088 54.732 54.840 -0.034 0.000 0.804 270 L CB 1.259 43.293 42.059 -0.041 0.000 1.203 270 L HN 0.291 nan 8.230 nan 0.000 0.440 271 T N 3.946 118.421 114.554 -0.132 0.000 2.906 271 T HA 0.541 4.891 4.350 0.000 0.000 0.302 271 T C -0.421 174.155 174.700 -0.206 0.000 1.002 271 T CA -0.441 61.486 62.100 -0.289 0.000 0.988 271 T CB 0.769 69.517 68.868 -0.200 0.000 0.972 271 T HN 0.250 nan 8.240 nan 0.000 0.447 272 L N 2.878 123.953 121.223 -0.247 0.000 2.331 272 L HA 0.763 5.103 4.340 0.000 0.000 0.275 272 L C 0.192 177.035 176.870 -0.045 0.000 1.022 272 L CA -1.114 53.656 54.840 -0.117 0.000 0.812 272 L CB 1.835 43.835 42.059 -0.099 0.000 1.257 272 L HN 0.385 nan 8.230 nan 0.000 0.435 273 R N 1.787 122.325 120.500 0.064 0.000 2.604 273 R HA 0.228 4.569 4.340 0.000 0.000 0.281 273 R C -1.649 174.794 176.300 0.238 0.000 1.020 273 R CA -0.644 55.568 56.100 0.186 0.000 0.899 273 R CB 2.075 32.455 30.300 0.132 0.000 1.205 273 R HN 0.734 nan 8.270 nan 0.000 0.450 274 W N 6.723 128.141 121.300 0.197 0.000 2.419 274 W HA 0.170 4.830 4.660 0.001 0.000 0.312 274 W C -0.875 175.712 176.519 0.113 0.000 1.323 274 W CA 0.453 57.896 57.345 0.163 0.000 1.293 274 W CB 0.458 30.042 29.460 0.207 0.000 1.324 274 W HN 0.824 nan 8.180 nan 0.000 0.512 275 E N 0.000 120.052 120.200 -0.246 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.320 56.400 -0.133 0.000 0.976 275 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440